CID 450509

Iodocetylic acid i 123

Structural Information

Molecular Formula
C16H31IO2
SMILES
C(CCCCCCCC(=O)O)CCCCCCC[123I]
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)/i17-4
InChIKey
RNTWMPKPEATMJA-HHRLKWFBSA-N
Compound name
16-(123I)iodohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

68
Patents

378.138 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.145276 188.9
[M+Na]+ 401.127218 184.5
[M-H]- 377.130724 179.2
[M+NH4]+ 396.171823 199.7
[M+K]+ 417.101158 187.0
[M+H-H2O]+ 361.135260 178.8
[M+HCOO]- 423.136201 202.2
[M+CH3COO]- 437.151851 208.5
[M+Na-2H]- 399.112666 175.7
[M]+ 378.13745142 190.7
[M]- 378.13854858 190.7
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

No patent data available for this compound.