CID 40094

N-nitrosochlordiazepoxide

Structural Information

Molecular Formula
C16H13ClN4O2
SMILES
CN(C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3)N=O
InChI
InChI=1S/C16H13ClN4O2/c1-20(19-22)15-10-21(23)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)18-15/h2-9H,10H2,1H3
InChIKey
VGNMVQBFGJATJZ-UHFFFAOYSA-N
Compound name
N-(7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

328.0727 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07998 176.3
[M+Na]+ 351.06192 184.9
[M-H]- 327.06542 183.8
[M+NH4]+ 346.10652 188.6
[M+K]+ 367.03586 181.1
[M+H-H2O]+ 311.06996 170.9
[M+HCOO]- 373.07090 195.4
[M+CH3COO]- 387.08655 207.8
[M+Na-2H]- 349.04737 184.5
[M]+ 328.07215 176.1
[M]- 328.07325 176.1
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