CID 3048698

5h-1,2,4-benzotriazepin-5-one, 1,4-dihydro-4-(2-methylphenyl)-

Structural Information

Molecular Formula
C15H13N3O
SMILES
CC1=CC=CC=C1N2C=NNC3=CC=CC=C3C2=O
InChI
InChI=1S/C15H13N3O/c1-11-6-2-5-9-14(11)18-10-16-17-13-8-4-3-7-12(13)15(18)19/h2-10,17H,1H3
InChIKey
PXPUHCOVXBMCON-UHFFFAOYSA-N
Compound name
4-(2-methylphenyl)-1H-1,2,4-benzotriazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.10587 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.113146 157.7
[M+Na]+ 274.095088 166.1
[M-H]- 250.098594 161.5
[M+NH4]+ 269.139693 170.4
[M+K]+ 290.069028 164.5
[M+H-H2O]+ 234.103130 148.5
[M+HCOO]- 296.104071 174.6
[M+CH3COO]- 310.119721 168.4
[M+Na-2H]- 272.080536 164.3
[M]+ 251.10532142 153.2
[M]- 251.10641858 153.2
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.