CID 2913712

3-(1h-1,2,3-benzotriazol-1-yl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C10H11N3O2
SMILES
CC(CN1C2=CC=CC=C2N=N1)C(=O)O
InChI
InChI=1S/C10H11N3O2/c1-7(10(14)15)6-13-9-5-3-2-4-8(9)11-12-13/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
DQDZZJOQSXHOES-UHFFFAOYSA-N
Compound name
3-(benzotriazol-1-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

205.08513 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.092406 143.2
[M+Na]+ 228.074348 152.7
[M-H]- 204.077854 143.1
[M+NH4]+ 223.118953 160.3
[M+K]+ 244.048288 149.9
[M+H-H2O]+ 188.082390 135.5
[M+HCOO]- 250.083331 162.7
[M+CH3COO]- 264.098981 183.2
[M+Na-2H]- 226.059796 148.9
[M]+ 205.08458142 145.5
[M]- 205.08567858 145.5
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

No patent data available for this compound.