CID 55263666

5-tert-butyl-4h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C7H11N3O2
SMILES
CC(C)(C)C1=NC(=NN1)C(=O)O
InChI
InChI=1S/C7H11N3O2/c1-7(2,3)6-8-4(5(11)12)9-10-6/h1-3H3,(H,11,12)(H,8,9,10)
InChIKey
LCLVNYLSRRPIPZ-UHFFFAOYSA-N
Compound name
5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

169.08513 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09241 136.5
[M+Na]+ 192.07435 145.8
[M+NH4]+ 187.11895 141.7
[M+K]+ 208.04829 145.2
[M-H]- 168.07785 133.3
[M+Na-2H]- 190.05980 139.5
[M]+ 169.08458 136.5
[M]- 169.08568 136.5
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