CID 43938

1,5-dihydro-5-methoxy-1-methyl-7-nitro-5-phenyl-2h-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C17H15N3O4
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(N=CC1=O)(C3=CC=CC=C3)OC
InChI
InChI=1S/C17H15N3O4/c1-19-15-9-8-13(20(22)23)10-14(15)17(24-2,18-11-16(19)21)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKey
NDPFUBYMLCCUPA-UHFFFAOYSA-N
Compound name
5-methoxy-1-methyl-7-nitro-5-phenyl-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

325.10626 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11354 175.8
[M+Na]+ 348.09548 183.0
[M-H]- 324.09898 182.6
[M+NH4]+ 343.14008 188.4
[M+K]+ 364.06942 180.1
[M+H-H2O]+ 308.10352 170.8
[M+HCOO]- 370.10446 195.6
[M+CH3COO]- 384.12011 203.7
[M+Na-2H]- 346.08093 183.6
[M]+ 325.10571 173.7
[M]- 325.10681 173.7
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