CID 19404

3693-14-9

Structural Information

Molecular Formula
C17H16ClN3O
SMILES
CN(C)C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3
InChI
InChI=1S/C17H16ClN3O/c1-20(2)16-11-21(22)17(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)19-16/h3-10H,11H2,1-2H3
InChIKey
DQZUAVXXQQOPOW-UHFFFAOYSA-N
Compound name
7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

313.09818 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10546 173.4
[M+Na]+ 336.08740 182.0
[M-H]- 312.09090 179.4
[M+NH4]+ 331.13200 186.2
[M+K]+ 352.06134 176.9
[M+H-H2O]+ 296.09544 168.8
[M+HCOO]- 358.09638 189.6
[M+CH3COO]- 372.11203 202.6
[M+Na-2H]- 334.07285 180.1
[M]+ 313.09763 171.9
[M]- 313.09873 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe