CID 6455057

Octadecanoic acid, 2-iodo-

Structural Information

Molecular Formula
C18H35IO2
SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)I
InChI
InChI=1S/C18H35IO2/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
QNGRAOXOFVXXJP-UHFFFAOYSA-N
Compound name
2-iodooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

410.16818 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17546 199.4
[M+Na]+ 433.15740 194.0
[M-H]- 409.16090 189.4
[M+NH4]+ 428.20200 208.9
[M+K]+ 449.13134 196.3
[M+H-H2O]+ 393.16544 188.9
[M+HCOO]- 455.16638 211.0
[M+CH3COO]- 469.18203 214.9
[M+Na-2H]- 431.14285 183.8
[M]+ 410.16763 201.3
[M]- 410.16873 201.3
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