CID 84653013

4-tert-butyl-1h-pyrazole-5-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

168.08987 Da
Monoisotopic Mass

1.7
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

No literature data available for this compound.

Patent stripe

patents stripe