CID 728316

1-(4-methoxyphenyl)-5-methyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H11N3O3
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)OC)C(=O)O
InChI
InChI=1S/C11H11N3O3/c1-7-10(11(15)16)12-13-14(7)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H,15,16)
InChIKey
IYWFMFVCWDZXMJ-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

233.08005 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.08733 149.4
[M+Na]+ 256.06927 159.3
[M-H]- 232.07277 151.9
[M+NH4]+ 251.11387 164.5
[M+K]+ 272.04321 156.5
[M+H-H2O]+ 216.07731 141.0
[M+HCOO]- 278.07825 169.9
[M+CH3COO]- 292.09390 188.3
[M+Na-2H]- 254.05472 152.7
[M]+ 233.07950 152.0
[M]- 233.08060 152.0
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