CID 3046347

61984-03-0

Structural Information

Molecular Formula
C16H10N4O3
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C#N
InChI
InChI=1S/C16H10N4O3/c17-9-14-16(21)19-13-7-6-11(20(22)23)8-12(13)15(18-14)10-4-2-1-3-5-10/h1-8,14H,(H,19,21)
InChIKey
BCGKJCWZODJFAI-UHFFFAOYSA-N
Compound name
7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.0753 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08258 177.4
[M+Na]+ 329.06452 185.6
[M-H]- 305.06802 180.6
[M+NH4]+ 324.10912 186.5
[M+K]+ 345.03846 179.8
[M+H-H2O]+ 289.07256 166.1
[M+HCOO]- 351.07350 192.2
[M+CH3COO]- 365.08915 208.3
[M+Na-2H]- 327.04997 182.4
[M]+ 306.07475 166.9
[M]- 306.07585 166.9
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.