CID 29042831

1-methyl-5-(propan-2-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC(C)C1=C(C=NN1C)C(=O)O
InChI
InChI=1S/C8H12N2O2/c1-5(2)7-6(8(11)12)4-9-10(7)3/h4-5H,1-3H3,(H,11,12)
InChIKey
KTMMGHZULUOVAV-UHFFFAOYSA-N
Compound name
1-methyl-5-propan-2-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

168.08987 Da
Monoisotopic Mass

0.9
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

No literature data available for this compound.

Patent stripe

patents stripe