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 198.0
[M+Na]+ 428.10104 214.8
[M+NH4]+ 423.14564 205.0
[M+K]+ 444.07498 207.9
[M-H]- 404.10454 204.7
[M+Na-2H]- 426.08649 206.8
[M]+ 405.11127 203.0
[M]- 405.11237 203.0
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.