CID 5312946

16-bromo-9e-hexadecenoic acid

Structural Information

Molecular Formula
C16H29BrO2
SMILES
C(CCC/C=C/CCCCCCBr)CCCC(=O)O
InChI
InChI=1S/C16H29BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3H,2,4-15H2,(H,18,19)/b3-1+
InChIKey
GPTUUMAGTKZYRF-HNQUOIGGSA-N
Compound name
(E)-16-bromohexadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

332.1351 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14238 179.1
[M+Na]+ 355.12432 185.7
[M-H]- 331.12782 178.9
[M+NH4]+ 350.16892 196.1
[M+K]+ 371.09826 172.2
[M+H-H2O]+ 315.13236 177.9
[M+HCOO]- 377.13330 195.5
[M+CH3COO]- 391.14895 205.8
[M+Na-2H]- 353.10977 180.1
[M]+ 332.13455 200.9
[M]- 332.13565 200.9
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