CID 3157470

78208-73-8

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC(C)C1=NN(C(=C1)C(=O)O)C
InChI
InChI=1S/C8H12N2O2/c1-5(2)6-4-7(8(11)12)10(3)9-6/h4-5H,1-3H3,(H,11,12)
InChIKey
FJPHBZNCWOYBDN-UHFFFAOYSA-N
Compound name
2-methyl-5-propan-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

99
Patents

168.08987 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe