CID 43144165

1234177-05-9

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC1=C(C(=NN1)C(C)C)C(=O)O
InChI
InChI=1S/C8H12N2O2/c1-4(2)7-6(8(11)12)5(3)9-10-7/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKey
HXAJNSBKLLEPLK-UHFFFAOYSA-N
Compound name
5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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 136.4
[M+Na]+ 191.079088 144.8
[M-H]- 167.082594 135.3
[M+NH4]+ 186.123693 155.0
[M+K]+ 207.053028 142.8
[M+H-H2O]+ 151.087130 130.3
[M+HCOO]- 213.088071 155.0
[M+CH3COO]- 227.103721 175.8
[M+Na-2H]- 189.064536 137.9
[M]+ 168.08932142 135.5
[M]- 168.09041858 135.5
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