CID 3046490

62159-89-1

Structural Information

Molecular Formula
C16H14ClN3O4
SMILES
COC1(C2=C(C=CC(=C2)Cl)NC(=O)CN1[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C16H14ClN3O4/c1-24-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)18-15(21)10-19(16)20(22)23/h2-9H,10H2,1H3,(H,18,21)
InChIKey
SPALNSSIJOHLTP-UHFFFAOYSA-N
Compound name
7-chloro-5-methoxy-4-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.0673 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.07458 177.8
[M+Na]+ 370.05652 185.2
[M-H]- 346.06002 182.5
[M+NH4]+ 365.10112 189.8
[M+K]+ 386.03046 180.8
[M+H-H2O]+ 330.06456 173.2
[M+HCOO]- 392.06550 191.1
[M+CH3COO]- 406.08115 202.3
[M+Na-2H]- 368.04197 184.5
[M]+ 347.06675 174.5
[M]- 347.06785 174.5
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

No patent data available for this compound.