CID 155822370

3,3-dimethyl-2-(pyrimidin-4-yl)butanoic acid

Structural Information

Molecular Formula
C10H14N2O2
SMILES
CC(C)(C)C(C1=NC=NC=C1)C(=O)O
InChI
InChI=1S/C10H14N2O2/c1-10(2,3)8(9(13)14)7-4-5-11-6-12-7/h4-6,8H,1-3H3,(H,13,14)
InChIKey
HPSYHBKAEKSESC-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-pyrimidin-4-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.10553 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.11281 143.5
[M+Na]+ 217.09475 150.4
[M-H]- 193.09825 143.2
[M+NH4]+ 212.13935 159.6
[M+K]+ 233.06869 148.9
[M+H-H2O]+ 177.10279 136.8
[M+HCOO]- 239.10373 160.8
[M+CH3COO]- 253.11938 181.6
[M+Na-2H]- 215.08020 149.2
[M]+ 194.10498 143.3
[M]- 194.10608 143.3
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.