CID 6481537

Schembl28981299

Structural Information

Molecular Formula
C14H11N3O
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=N2
InChI
InChI=1S/C14H11N3O/c1-10-6-8-11(9-7-10)17-14(18)12-4-2-3-5-13(12)15-16-17/h2-9H,1H3
InChIKey
VEMSCPIBMFCUJP-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-1,2,3-benzotriazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

237.09021 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09749 153.1
[M+Na]+ 260.07943 164.2
[M-H]- 236.08293 157.3
[M+NH4]+ 255.12403 167.8
[M+K]+ 276.05337 158.6
[M+H-H2O]+ 220.08747 143.2
[M+HCOO]- 282.08841 173.4
[M+CH3COO]- 296.10406 165.5
[M+Na-2H]- 258.06488 162.1
[M]+ 237.08966 154.1
[M]- 237.09076 154.1
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