CID 55909

89141-65-1

Structural Information

Molecular Formula
C17H15N3O3
SMILES
CC1C(=O)N(C2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3)C
InChI
InChI=1S/C17H15N3O3/c1-11-17(21)19(2)15-9-8-13(20(22)23)10-14(15)16(18-11)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKey
ASEJDTDWRXVAHE-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

309.11133 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11861 172.8
[M+Na]+ 332.10055 180.1
[M-H]- 308.10405 179.6
[M+NH4]+ 327.14515 184.6
[M+K]+ 348.07449 176.7
[M+H-H2O]+ 292.10859 168.1
[M+HCOO]- 354.10953 192.5
[M+CH3COO]- 368.12518 203.3
[M+Na-2H]- 330.08600 178.7
[M]+ 309.11078 169.5
[M]- 309.11188 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.