CID 3159609

769132-77-6

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CC(C)CC1=NN(C(=C1)C(=O)O)C
InChI
InChI=1S/C9H14N2O2/c1-6(2)4-7-5-8(9(12)13)11(3)10-7/h5-6H,4H2,1-3H3,(H,12,13)
InChIKey
FNZPEHCXMGHUNY-UHFFFAOYSA-N
Compound name
2-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

182.10553 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.11281 140.0
[M+Na]+ 205.09475 148.5
[M-H]- 181.09825 140.1
[M+NH4]+ 200.13935 158.7
[M+K]+ 221.06869 147.1
[M+H-H2O]+ 165.10279 133.5
[M+HCOO]- 227.10373 159.8
[M+CH3COO]- 241.11938 181.3
[M+Na-2H]- 203.08020 141.5
[M]+ 182.10498 141.4
[M]- 182.10608 141.4
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