CID 103746

53149-40-9

Structural Information

Molecular Formula
C22H18ClN4O2
SMILES
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)[N+]3=CC=C(C=C3)C(=O)N)C4=CC=CC=C4
InChI
InChI=1S/C22H17ClN4O2/c1-26-18-8-7-16(23)13-17(18)19(14-5-3-2-4-6-14)25-21(22(26)29)27-11-9-15(10-12-27)20(24)28/h2-13,21H,1H3,(H-,24,28)/p+1
InChIKey
GKIDMQYGJFAGJR-UHFFFAOYSA-O
Compound name
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyridin-1-ium-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.11182 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.11910 202.1
[M+Na]+ 428.10104 211.3
[M-H]- 404.10454 209.7
[M+NH4]+ 423.14564 209.4
[M+K]+ 444.07498 203.8
[M+H-H2O]+ 388.10908 192.8
[M+HCOO]- 450.11002 214.1
[M+CH3COO]- 464.12567 219.0
[M+Na-2H]- 426.08649 205.8
[M]+ 405.11127 199.6
[M]- 405.11237 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.