CID 16048

3-chlorobutyric acid

Structural Information

Molecular Formula
C4H7ClO2
SMILES
CC(CC(=O)O)Cl
InChI
InChI=1S/C4H7ClO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKey
XEEMVPPCXNTVNP-UHFFFAOYSA-N
Compound name
3-chlorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

978
Patents

122.01346 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.02074 119.9
[M+Na]+ 145.00268 128.2
[M-H]- 121.00618 119.2
[M+NH4]+ 140.04728 142.4
[M+K]+ 160.97662 126.6
[M+H-H2O]+ 105.01072 117.2
[M+HCOO]- 167.01166 137.1
[M+CH3COO]- 181.02731 167.1
[M+Na-2H]- 142.98813 124.8
[M]+ 122.01291 121.2
[M]- 122.01401 121.2
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