CID 12300

4-chlorobutanoic acid

Structural Information

Molecular Formula
C4H7ClO2
SMILES
C(CC(=O)O)CCl
InChI
InChI=1S/C4H7ClO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
InChIKey
IPLKGJHGWCVSOG-UHFFFAOYSA-N
Compound name
4-chlorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

3220
Patents

122.01346 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.02074 120.0
[M+Na]+ 145.00268 128.5
[M-H]- 121.00618 119.2
[M+NH4]+ 140.04728 142.6
[M+K]+ 160.97662 126.5
[M+H-H2O]+ 105.01072 117.2
[M+HCOO]- 167.01166 138.2
[M+CH3COO]- 181.02731 166.2
[M+Na-2H]- 142.98813 126.1
[M]+ 122.01291 121.9
[M]- 122.01401 121.9
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