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

13
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 136.5
[M+Na]+ 191.07909 146.7
[M+NH4]+ 186.12369 142.8
[M+K]+ 207.05303 145.0
[M-H]- 167.08259 135.1
[M+Na-2H]- 189.06454 139.8
[M]+ 168.08932 137.2
[M]- 168.09042 137.2
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