CID 3048698

Brn 0534686

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]+ 252.11315 157.7
[M+Na]+ 274.09509 166.1
[M-H]- 250.09859 161.5
[M+NH4]+ 269.13969 170.4
[M+K]+ 290.06903 164.5
[M+H-H2O]+ 234.10313 148.5
[M+HCOO]- 296.10407 174.6
[M+CH3COO]- 310.11972 168.4
[M+Na-2H]- 272.08054 164.3
[M]+ 251.10532 153.2
[M]- 251.10642 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.