CID 654171

92933-49-8

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC(C)CC1=CC(=NN1)C(=O)O
InChI
InChI=1S/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
OCAWPZXEVMMJMI-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

84
Patents

168.08987 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 137.0
[M+Na]+ 191.07909 144.5
[M-H]- 167.08259 135.5
[M+NH4]+ 186.12369 155.2
[M+K]+ 207.05303 142.5
[M+H-H2O]+ 151.08713 130.5
[M+HCOO]- 213.08807 155.6
[M+CH3COO]- 227.10372 174.6
[M+Na-2H]- 189.06454 139.1
[M]+ 168.08932 135.7
[M]- 168.09042 135.7
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