CID 9543589

3-bromohexadecanoic acid

Structural Information

Molecular Formula
C16H31BrO2
SMILES
CCCCCCCCCCCCCC(CC(=O)O)Br
InChI
InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKey
RGAZRPDRVKDCPI-UHFFFAOYSA-N
Compound name
3-bromohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

334.15073 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15801 181.8
[M+Na]+ 357.13995 187.8
[M-H]- 333.14345 181.6
[M+NH4]+ 352.18455 198.6
[M+K]+ 373.11389 175.3
[M+H-H2O]+ 317.14799 180.6
[M+HCOO]- 379.14893 197.1
[M+CH3COO]- 393.16458 207.9
[M+Na-2H]- 355.12540 181.5
[M]+ 334.15018 203.7
[M]- 334.15128 203.7
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