CID 12367326

1,2,4-benzotriazine-3-carboxylic acid

Structural Information

Molecular Formula
C8H5N3O2
SMILES
C1=CC=C2C(=C1)N=C(N=N2)C(=O)O
InChI
InChI=1S/C8H5N3O2/c12-8(13)7-9-5-3-1-2-4-6(5)10-11-7/h1-4H,(H,12,13)
InChIKey
LTYYZEOFAKPJGC-UHFFFAOYSA-N
Compound name
1,2,4-benzotriazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

175.03818 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.04546 133.6
[M+Na]+ 198.02740 143.4
[M-H]- 174.03090 133.2
[M+NH4]+ 193.07200 149.9
[M+K]+ 214.00134 140.3
[M+H-H2O]+ 158.03544 125.7
[M+HCOO]- 220.03638 152.5
[M+CH3COO]- 234.05203 146.2
[M+Na-2H]- 196.01285 143.4
[M]+ 175.03763 133.5
[M]- 175.03873 133.5
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