CID 11087559

2-chlorohexadecanoic acid

Structural Information

Molecular Formula
C16H31ClO2
SMILES
CCCCCCCCCCCCCCC(C(=O)O)Cl
InChI
InChI=1S/C16H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKey
LDQUHRSWFMWRNG-UHFFFAOYSA-N
Compound name
2-chlorohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

161
Patents

290.20126 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.20854 175.8
[M+Na]+ 313.19048 179.1
[M-H]- 289.19398 172.9
[M+NH4]+ 308.23508 191.7
[M+K]+ 329.16442 174.4
[M+H-H2O]+ 273.19852 170.7
[M+HCOO]- 335.19946 189.1
[M+CH3COO]- 349.21511 203.0
[M+Na-2H]- 311.17593 174.1
[M]+ 290.20071 181.8
[M]- 290.20181 181.8
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