CID 169071

2-chloro-4-methylpentanoic acid

Structural Information

Molecular Formula
C6H11ClO2
SMILES
CC(C)CC(C(=O)O)Cl
InChI
InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)
InChIKey
CBQBIPRPIHIKPW-UHFFFAOYSA-N
Compound name
2-chloro-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

1250
Patents

150.04475 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.05203 129.0
[M+Na]+ 173.03397 136.3
[M-H]- 149.03747 128.2
[M+NH4]+ 168.07857 150.5
[M+K]+ 189.00791 134.6
[M+H-H2O]+ 133.04201 126.1
[M+HCOO]- 195.04295 144.7
[M+CH3COO]- 209.05860 174.0
[M+Na-2H]- 171.01942 131.6
[M]+ 150.04420 130.5
[M]- 150.04530 130.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe