CID 3046726

Brn 0856108

Structural Information

Molecular Formula
C17H16ClN3O4
SMILES
CN1C(=O)CN(C(C2=C1C=CC(=C2)Cl)(C3=CC=CC=C3)OC)[N+](=O)[O-]
InChI
InChI=1S/C17H16ClN3O4/c1-19-15-9-8-13(18)10-14(15)17(25-2,12-6-4-3-5-7-12)20(21(23)24)11-16(19)22/h3-10H,11H2,1-2H3
InChIKey
AZMXGBILURMXKC-UHFFFAOYSA-N
Compound name
7-chloro-5-methoxy-1-methyl-4-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

361.08295 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09023 180.3
[M+Na]+ 384.07217 193.9
[M+NH4]+ 379.11677 187.9
[M+K]+ 400.04611 188.5
[M-H]- 360.07567 184.2
[M+Na-2H]- 382.05762 187.4
[M]+ 361.08240 183.7
[M]- 361.08350 183.7
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