CID 2068039

83405-71-4

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC(C)(C)C1=CC(=NN1)C(=O)O
InChI
InChI=1S/C8H12N2O2/c1-8(2,3)6-4-5(7(11)12)9-10-6/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKey
RQRWZFJMPKHYIC-UHFFFAOYSA-N
Compound name
5-tert-butyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

177
Patents

168.08987 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.097146 137.3
[M+Na]+ 191.079088 145.6
[M-H]- 167.082594 136.1
[M+NH4]+ 186.123693 155.8
[M+K]+ 207.053028 143.5
[M+H-H2O]+ 151.087130 131.6
[M+HCOO]- 213.088071 155.4
[M+CH3COO]- 227.103721 173.3
[M+Na-2H]- 189.064536 141.5
[M]+ 168.08932142 136.1
[M]- 168.09041858 136.1
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