CID 9816620

1h-1,2,4-triazole-3-acetic acid, 5-[4-(1,1-dimethylethyl)phenyl]-

Structural Information

Molecular Formula
C14H17N3O2
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NNC(=N2)CC(=O)O
InChI
InChI=1S/C14H17N3O2/c1-14(2,3)10-6-4-9(5-7-10)13-15-11(16-17-13)8-12(18)19/h4-7H,8H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKey
OGPYPOYISFEBSP-UHFFFAOYSA-N
Compound name
2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

259.13208 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13936 161.9
[M+Na]+ 282.12130 169.7
[M-H]- 258.12480 162.6
[M+NH4]+ 277.16590 175.2
[M+K]+ 298.09524 165.3
[M+H-H2O]+ 242.12934 153.9
[M+HCOO]- 304.13028 178.0
[M+CH3COO]- 318.14593 191.1
[M+Na-2H]- 280.10675 164.6
[M]+ 259.13153 161.3
[M]- 259.13263 161.3
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