CID 46296

63991-69-5

Structural Information

Molecular Formula
C23H20ClN3O
SMILES
CN(CC1=CC=CC=C1)C2=NC3=C(C=C(C=C3)Cl)C(=[N+](C2)[O-])C4=CC=CC=C4
InChI
InChI=1S/C23H20ClN3O/c1-26(15-17-8-4-2-5-9-17)22-16-27(28)23(18-10-6-3-7-11-18)20-14-19(24)12-13-21(20)25-22/h2-14H,15-16H2,1H3
InChIKey
KTWONIDOBNOYMH-UHFFFAOYSA-N
Compound name
N-benzyl-7-chloro-N-methyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.1295 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13678 198.2
[M+Na]+ 412.11872 205.2
[M-H]- 388.12222 206.2
[M+NH4]+ 407.16332 207.2
[M+K]+ 428.09266 198.5
[M+H-H2O]+ 372.12676 191.6
[M+HCOO]- 434.12770 213.1
[M+CH3COO]- 448.14335 215.7
[M+Na-2H]- 410.10417 203.6
[M]+ 389.12895 196.0
[M]- 389.13005 196.0
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.