CID 14277911

113100-42-8

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC1=NN(C=C1C(=O)O)C(C)C
InChI
InChI=1S/C8H12N2O2/c1-5(2)10-4-7(8(11)12)6(3)9-10/h4-5H,1-3H3,(H,11,12)
InChIKey
JOTOIXQDQQRWDI-UHFFFAOYSA-N
Compound name
3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

168.08987 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 135.3
[M+Na]+ 191.07909 144.2
[M-H]- 167.08259 135.6
[M+NH4]+ 186.12369 154.6
[M+K]+ 207.05303 143.1
[M+H-H2O]+ 151.08713 129.1
[M+HCOO]- 213.08807 155.5
[M+CH3COO]- 227.10372 178.3
[M+Na-2H]- 189.06454 137.4
[M]+ 168.08932 136.4
[M]- 168.09042 136.4
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

patents stripe