CID 4519512

2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetic acid

Structural Information

Molecular Formula
C9H7N3O3
SMILES
C1=CC=C2C(=C1)C(=O)N(N=N2)CC(=O)O
InChI
InChI=1S/C9H7N3O3/c13-8(14)5-12-9(15)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2,(H,13,14)
InChIKey
SPFIHLPNCSLCNZ-UHFFFAOYSA-N
Compound name
2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

205.04874 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.05602 140.5
[M+Na]+ 228.03796 150.9
[M-H]- 204.04146 140.3
[M+NH4]+ 223.08256 155.8
[M+K]+ 244.01190 147.6
[M+H-H2O]+ 188.04600 132.5
[M+HCOO]- 250.04694 159.4
[M+CH3COO]- 264.06259 182.3
[M+Na-2H]- 226.02341 149.0
[M]+ 205.04819 141.9
[M]- 205.04929 141.9
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