CID 43142074

5-methyl-1-[4-(propan-2-yloxy)phenyl]-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H15N3O3
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)OC(C)C)C(=O)O
InChI
InChI=1S/C13H15N3O3/c1-8(2)19-11-6-4-10(5-7-11)16-9(3)12(13(17)18)14-15-16/h4-8H,1-3H3,(H,17,18)
InChIKey
WZGFDGKKMZQMIB-UHFFFAOYSA-N
Compound name
5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.11133 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.11861 158.2
[M+Na]+ 284.10055 167.0
[M-H]- 260.10405 160.6
[M+NH4]+ 279.14515 172.1
[M+K]+ 300.07449 164.3
[M+H-H2O]+ 244.10859 149.7
[M+HCOO]- 306.10953 177.1
[M+CH3COO]- 320.12518 195.1
[M+Na-2H]- 282.08600 159.4
[M]+ 261.11078 161.0
[M]- 261.11188 161.0
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

No patent data available for this compound.