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]+ 262.118606 158.2
[M+Na]+ 284.100548 167.0
[M-H]- 260.104054 160.6
[M+NH4]+ 279.145153 172.1
[M+K]+ 300.074488 164.3
[M+H-H2O]+ 244.108590 149.7
[M+HCOO]- 306.109531 177.1
[M+CH3COO]- 320.125181 195.1
[M+Na-2H]- 282.085996 159.4
[M]+ 261.11078142 161.0
[M]- 261.11187858 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.