CID 5312958

3-iodo-hexadecanoic acid

Structural Information

Molecular Formula
C16H31IO2
SMILES
CCCCCCCCCCCCCC(CC(=O)O)I
InChI
InChI=1S/C16H31IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKey
NCMJGOFMXHKQDT-UHFFFAOYSA-N
Compound name
3-iodohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

382.13687 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14415 189.9
[M+Na]+ 405.12609 185.3
[M-H]- 381.12959 180.3
[M+NH4]+ 400.17069 200.6
[M+K]+ 421.10003 188.2
[M+H-H2O]+ 365.13413 179.8
[M+HCOO]- 427.13507 202.3
[M+CH3COO]- 441.15072 209.3
[M+Na-2H]- 403.11154 175.4
[M]+ 382.13632 191.1
[M]- 382.13742 191.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe