CID 4245760

3-(4-oxo-1,2,3-benzotriazin-3(4h)-yl)propanoic acid

Structural Information

Molecular Formula
C10H9N3O3
SMILES
C1=CC=C2C(=C1)C(=O)N(N=N2)CCC(=O)O
InChI
InChI=1S/C10H9N3O3/c14-9(15)5-6-13-10(16)7-3-1-2-4-8(7)11-12-13/h1-4H,5-6H2,(H,14,15)
InChIKey
AHKDQGZBLDBPNI-UHFFFAOYSA-N
Compound name
3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

219.06439 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.07167 145.1
[M+Na]+ 242.05361 155.0
[M-H]- 218.05711 144.7
[M+NH4]+ 237.09821 159.8
[M+K]+ 258.02755 151.4
[M+H-H2O]+ 202.06165 136.8
[M+HCOO]- 264.06259 163.6
[M+CH3COO]- 278.07824 185.3
[M+Na-2H]- 240.03906 153.0
[M]+ 219.06384 146.8
[M]- 219.06494 146.8
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