CID 18524983

889940-03-8

Structural Information

Molecular Formula
C11H11N3O2
SMILES
C1=CC=C(C=C1)CCN2C=C(N=N2)C(=O)O
InChI
InChI=1S/C11H11N3O2/c15-11(16)10-8-14(13-12-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)
InChIKey
UQCHTAKSQAIGOH-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

217.08513 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.092406 146.6
[M+Na]+ 240.074348 154.8
[M-H]- 216.077854 148.2
[M+NH4]+ 235.118953 161.7
[M+K]+ 256.048288 151.4
[M+H-H2O]+ 200.082390 137.7
[M+HCOO]- 262.083331 166.9
[M+CH3COO]- 276.098981 183.8
[M+Na-2H]- 238.059796 151.3
[M]+ 217.08458142 146.9
[M]- 217.08567858 146.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe