CID 613843

3034-65-9

Structural Information

Molecular Formula
C16H14N2O
SMILES
CN1C(=O)CN=C(C2=CC=CC=C21)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKey
PLZWYQYDWCXHTF-UHFFFAOYSA-N
Compound name
1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

180
Patents

250.11061 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11789 156.3
[M+Na]+ 273.09983 164.4
[M-H]- 249.10333 162.5
[M+NH4]+ 268.14443 171.0
[M+K]+ 289.07377 163.6
[M+H-H2O]+ 233.10787 148.1
[M+HCOO]- 295.10881 175.5
[M+CH3COO]- 309.12446 167.9
[M+Na-2H]- 271.08528 162.7
[M]+ 250.11006 153.3
[M]- 250.11116 153.3
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