CID 86827

9,10-dibromo-stearic acid

Structural Information

Molecular Formula
C18H34Br2O2
SMILES
CCCCCCCCC(C(CCCCCCCC(=O)O)Br)Br
InChI
InChI=1S/C18H34Br2O2/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)
InChIKey
UXHXSKUOVZUHBJ-UHFFFAOYSA-N
Compound name
9,10-dibromooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

34
Patents

440.09256 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.09984 190.0
[M+Na]+ 463.08178 195.1
[M-H]- 439.08528 190.8
[M+NH4]+ 458.12638 203.7
[M+K]+ 479.05572 177.4
[M+H-H2O]+ 423.08982 195.5
[M+HCOO]- 485.09076 199.4
[M+CH3COO]- 499.10641 225.8
[M+Na-2H]- 461.06723 188.2
[M]+ 440.09201 226.0
[M]- 440.09311 226.0
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