CID 97917

2-bromostearic acid

Structural Information

Molecular Formula
C18H35BrO2
SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)Br
InChI
InChI=1S/C18H35BrO2/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
KRBFFJIZAKABSA-UHFFFAOYSA-N
Compound name
2-bromooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

249
Patents

362.18204 Da
Monoisotopic Mass

8.9
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

literature stripe

Patent stripe

patents stripe