CID 155943302

2613381-95-4

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CC(C)(C)C(C1=CC=NN1)C(=O)O
InChI
InChI=1S/C9H14N2O2/c1-9(2,3)7(8(12)13)6-4-5-10-11-6/h4-5,7H,1-3H3,(H,10,11)(H,12,13)
InChIKey
WHFCBVSRJSFOPQ-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.10553 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.11281 142.1
[M+Na]+ 205.09475 148.8
[M-H]- 181.09825 140.5
[M+NH4]+ 200.13935 159.7
[M+K]+ 221.06869 147.0
[M+H-H2O]+ 165.10279 136.0
[M+HCOO]- 227.10373 158.9
[M+CH3COO]- 241.11938 176.0
[M+Na-2H]- 203.08020 145.3
[M]+ 182.10498 140.3
[M]- 182.10608 140.3
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

No patent data available for this compound.