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
1-methyl-3-propan-2-ylpyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

102
Patents

168.08987 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.097146 135.3
[M+Na]+ 191.079088 144.2
[M-H]- 167.082594 135.6
[M+NH4]+ 186.123693 154.6
[M+K]+ 207.053028 143.1
[M+H-H2O]+ 151.087130 129.1
[M+HCOO]- 213.088071 155.5
[M+CH3COO]- 227.103721 178.3
[M+Na-2H]- 189.064536 137.4
[M]+ 168.08932142 136.4
[M]- 168.09041858 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