CID 9816620

194419-32-4

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
1
Annotation Hits

0
References

7
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 160.9
[M+Na]+ 282.12130 172.1
[M+NH4]+ 277.16590 166.2
[M+K]+ 298.09524 169.7
[M-H]- 258.12480 160.5
[M+Na-2H]- 280.10675 166.3
[M]+ 259.13153 162.2
[M]- 259.13263 162.2
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