CID 5230054

1007542-01-9

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CC1=C(C(=NN1C(C)C)C)C(=O)O
InChI
InChI=1S/C9H14N2O2/c1-5(2)11-7(4)8(9(12)13)6(3)10-11/h5H,1-4H3,(H,12,13)
InChIKey
YLPYLNUXWGDQAG-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

182.10553 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.112806 139.1
[M+Na]+ 205.094748 148.6
[M-H]- 181.098254 139.7
[M+NH4]+ 200.139353 158.2
[M+K]+ 221.068688 147.2
[M+H-H2O]+ 165.102790 133.1
[M+HCOO]- 227.103731 159.0
[M+CH3COO]- 241.119381 182.6
[M+Na-2H]- 203.080196 140.0
[M]+ 182.10498142 141.0
[M]- 182.10607858 141.0
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