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 175.8
[M+Na]+ 370.05652 188.7
[M+NH4]+ 365.10112 183.2
[M+K]+ 386.03046 183.8
[M-H]- 346.06002 179.2
[M+Na-2H]- 368.04197 182.8
[M]+ 347.06675 178.9
[M]- 347.06785 178.9
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

No patent data available for this compound.