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

556
Patents

150.04475 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.05203 129.0
[M+Na]+ 173.03397 137.1
[M-H]- 149.03747 128.2
[M+NH4]+ 168.07857 150.6
[M+K]+ 189.00791 134.9
[M+H-H2O]+ 133.04201 126.4
[M+HCOO]- 195.04295 145.0
[M+CH3COO]- 209.05860 172.5
[M+Na-2H]- 171.01942 134.7
[M]+ 150.04420 131.2
[M]- 150.04530 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