PubChemLite - Sc-68448 (C19H19Cl2N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)N=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C2=CC(=CC(=C2)Cl)Cl

InChI

InChI=1S/C19H19Cl2N5O4/c20-12-4-11(5-13(21)7-12)15(8-17(28)29)26-16(27)9-24-18(30)10-2-1-3-14(6-10)25-19(22)23/h1-7,15H,8-9H2,(H,24,30)(H,26,27)(H,28,29)(H4,22,23,25)

InChIKey

XWMBYGCYHWLPMQ-UHFFFAOYSA-N

Compound name

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoic acid

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]+	452.08870	204.2
[M+Na]+	474.07064	207.7
[M-H]-	450.07414	209.3
[M+NH4]+	469.11524	212.1
[M+K]+	490.04458	203.4
[M+H-H2O]+	434.07868	197.2
[M+HCOO]-	496.07962	218.3
[M+CH3COO]-	510.09527	241.2
[M+Na-2H]-	472.05609	200.9
[M]+	451.08087	204.8
[M]-	451.08197	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.08870

204.2

[M+Na]+

474.07064

207.7

[M-H]-

450.07414

209.3

[M+NH4]+

469.11524

212.1

[M+K]+

490.04458

203.4

[M+H-H2O]+

434.07868

197.2

[M+HCOO]-

496.07962

218.3

[M+CH3COO]-

510.09527

241.2

[M+Na-2H]-

472.05609

200.9

[M]+

451.08087

204.8

[M]-

451.08197

204.8

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

Sc-68448

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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