CID 15399549

210159-05-0

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CC1=CC=C(C=C1)N2C(=C(N=N2)C(=O)O)C
InChI
InChI=1S/C11H11N3O2/c1-7-3-5-9(6-4-7)14-8(2)10(11(15)16)12-13-14/h3-6H,1-2H3,(H,15,16)
InChIKey
NREIBQOWBHBDHC-UHFFFAOYSA-N
Compound name
5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

217.08513 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09241 146.6
[M+Na]+ 240.07435 156.8
[M-H]- 216.07785 149.2
[M+NH4]+ 235.11895 162.5
[M+K]+ 256.04829 153.4
[M+H-H2O]+ 200.08239 138.4
[M+HCOO]- 262.08333 167.0
[M+CH3COO]- 276.09898 186.1
[M+Na-2H]- 238.05980 149.9
[M]+ 217.08458 147.8
[M]- 217.08568 147.8
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