CID 371093

Nsc645040

Structural Information

Molecular Formula
C16H14N2O
SMILES
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2
InChI
InChI=1S/C16H14N2O/c1-11-6-8-12(9-7-11)15-10-16(19)18-14-5-3-2-4-13(14)17-15/h2-9H,10H2,1H3,(H,18,19)
InChIKey
GAOFITLRMJPSMO-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.11061 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11789 156.9
[M+Na]+ 273.09983 164.7
[M-H]- 249.10333 161.9
[M+NH4]+ 268.14443 171.0
[M+K]+ 289.07377 163.2
[M+H-H2O]+ 233.10787 149.1
[M+HCOO]- 295.10881 174.8
[M+CH3COO]- 309.12446 167.9
[M+Na-2H]- 271.08528 163.0
[M]+ 250.11006 152.3
[M]- 250.11116 152.3
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.