CID 119031458

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

Structural Information

Molecular Formula
C7H11N3O2
SMILES
CC(C)(C)N1C=NC(=N1)C(=O)O
InChI
InChI=1S/C7H11N3O2/c1-7(2,3)10-4-8-5(9-10)6(11)12/h4H,1-3H3,(H,11,12)
InChIKey
NMDNBGLZSZSXEI-UHFFFAOYSA-N
Compound name
1-tert-butyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.08513 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09241 136.6
[M+Na]+ 192.07435 145.7
[M-H]- 168.07785 135.6
[M+NH4]+ 187.11895 154.4
[M+K]+ 208.04829 144.7
[M+H-H2O]+ 152.08239 130.0
[M+HCOO]- 214.08333 155.1
[M+CH3COO]- 228.09898 175.8
[M+Na-2H]- 190.05980 141.7
[M]+ 169.08458 137.4
[M]- 169.08568 137.4
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.