CID 13059777

2-chlorooctadecanoic acid

Structural Information

Molecular Formula
C18H35ClO2
SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)Cl
InChI
InChI=1S/C18H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21)
InChIKey
DQNLLSNNESIVOE-UHFFFAOYSA-N
Compound name
2-chlorooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1259
Patents

318.23254 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.23982 184.9
[M+Na]+ 341.22176 187.4
[M-H]- 317.22526 181.6
[M+NH4]+ 336.26636 199.6
[M+K]+ 357.19570 182.1
[M+H-H2O]+ 301.22980 179.4
[M+HCOO]- 363.23074 197.5
[M+CH3COO]- 377.24639 208.9
[M+Na-2H]- 339.20721 182.2
[M]+ 318.23199 191.6
[M]- 318.23309 191.6
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