CID 5312947

12-bromo-octadecanoic acid

Structural Information

Molecular Formula
C18H35BrO2
SMILES
CCCCCCC(CCCCCCCCCCC(=O)O)Br
InChI
InChI=1S/C18H35BrO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)
InChIKey
OOXDKNSCVLIEIN-UHFFFAOYSA-N
Compound name
12-bromooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

362.18204 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18932 190.8
[M+Na]+ 385.17126 195.9
[M-H]- 361.17476 190.2
[M+NH4]+ 380.21586 206.5
[M+K]+ 401.14520 183.0
[M+H-H2O]+ 345.17930 189.1
[M+HCOO]- 407.18024 205.4
[M+CH3COO]- 421.19589 213.5
[M+Na-2H]- 383.15671 189.3
[M]+ 362.18149 213.4
[M]- 362.18259 213.4
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