CID 41111

16-iodohexadecanoic acid

Structural Information

Molecular Formula
C16H31IO2
SMILES
C(CCCCCCCC(=O)O)CCCCCCCI
InChI
InChI=1S/C16H31IO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)
InChIKey
RNTWMPKPEATMJA-UHFFFAOYSA-N
Compound name
16-iodohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

72
Patents

382.13687 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14415 189.7
[M+Na]+ 405.12609 185.3
[M-H]- 381.12959 180.0
[M+NH4]+ 400.17069 200.4
[M+K]+ 421.10003 187.7
[M+H-H2O]+ 365.13413 179.5
[M+HCOO]- 427.13507 203.0
[M+CH3COO]- 441.15072 208.6
[M+Na-2H]- 403.11154 176.4
[M]+ 382.13632 191.5
[M]- 382.13742 191.5
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