CID 58081239

Schembl553847

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CN1C(=NC(=N1)C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C11H11N3O2/c1-14-9(12-10(13-14)11(15)16)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,16)
InChIKey
CCYRJXQNZACYHA-UHFFFAOYSA-N
Compound name
5-benzyl-1-methyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

217.08513 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.092406 146.7
[M+Na]+ 240.074348 155.8
[M-H]- 216.077854 148.8
[M+NH4]+ 235.118953 162.2
[M+K]+ 256.048288 152.5
[M+H-H2O]+ 200.082390 138.1
[M+HCOO]- 262.083331 167.0
[M+CH3COO]- 276.098981 184.9
[M+Na-2H]- 238.059796 150.6
[M]+ 217.08458142 147.4
[M]- 217.08567858 147.4
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