Brezivaptan (C25H30ClN5O3)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)CN1C(=NN(C1=O)C2=CC=C(C=C2)CCN3CCOCC3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C25H30ClN5O3/c1-18(2)27-23(32)17-30-24(20-4-3-5-21(26)16-20)28-31(25(30)33)22-8-6-19(7-9-22)10-11-29-12-14-34-15-13-29/h3-9,16,18H,10-15,17H2,1-2H3,(H,27,32)

InChIKey

YCLGGNJZGIFVKX-UHFFFAOYSA-N

Compound name

2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide

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]+	484.210976	218.4
[M+Na]+	506.192918	223.3
[M-H]-	482.196424	225.8
[M+NH4]+	501.237523	220.6
[M+K]+	522.166858	217.1
[M+H-H2O]+	466.200960	205.1
[M+HCOO]-	528.201901	226.8
[M+CH3COO]-	542.217551	224.2
[M+Na-2H]-	504.178366	214.3
[M]+	483.20315142	220.0
[M]-	483.20424858	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.210976

218.4

[M+Na]+

506.192918

223.3

[M-H]-

482.196424

225.8

[M+NH4]+

501.237523

220.6

[M+K]+

522.166858

217.1

[M+H-H2O]+

466.200960

205.1

[M+HCOO]-

528.201901

226.8

[M+CH3COO]-

542.217551

224.2

[M+Na-2H]-

504.178366

214.3

[M]+

483.20315142

220.0

[M]-

483.20424858

220.0

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

Brezivaptan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe