PubChemLite - N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide (C19H21ClF3N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CNC2=C(C(=C(C=C2)Cl)CC(=O)NCCON=C(N)N)F)(F)F

InChI

InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)

InChIKey

DZEJHPMTDNDECN-UHFFFAOYSA-N

Compound name

2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	444.14086	200.5
[M+Na]+	466.12280	205.0
[M-H]-	442.12630	203.1
[M+NH4]+	461.16740	209.0
[M+K]+	482.09674	199.4
[M+H-H2O]+	426.13084	189.1
[M+HCOO]-	488.13178	218.0
[M+CH3COO]-	502.14743	242.4
[M+Na-2H]-	464.10825	200.7
[M]+	443.13303	197.7
[M]-	443.13413	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.14086

200.5

[M+Na]+

466.12280

205.0

[M-H]-

442.12630

203.1

[M+NH4]+

461.16740

209.0

[M+K]+

482.09674

199.4

[M+H-H2O]+

426.13084

189.1

[M+HCOO]-

488.13178

218.0

[M+CH3COO]-

502.14743

242.4

[M+Na-2H]-

464.10825

200.7

[M]+

443.13303

197.7

[M]-

443.13413

197.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe