CID 18961592

4-chloro-2,2-dimethylbutanoic acid

Structural Information

Molecular Formula
C6H11ClO2
SMILES
CC(C)(CCCl)C(=O)O
InChI
InChI=1S/C6H11ClO2/c1-6(2,3-4-7)5(8)9/h3-4H2,1-2H3,(H,8,9)
InChIKey
YKFFACBRWIUUOD-UHFFFAOYSA-N
Compound name
4-chloro-2,2-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

594
Patents

150.04475 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.052026 129.0
[M+Na]+ 173.033968 137.1
[M-H]- 149.037474 128.2
[M+NH4]+ 168.078573 150.6
[M+K]+ 189.007908 134.9
[M+H-H2O]+ 133.042010 126.4
[M+HCOO]- 195.042951 145.0
[M+CH3COO]- 209.058601 172.5
[M+Na-2H]- 171.019416 134.7
[M]+ 150.04420142 131.2
[M]- 150.04529858 131.2
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