CID 620397

16-bromohexadecanoic acid

Structural Information

Molecular Formula
C16H31BrO2
SMILES
C(CCCCCCCC(=O)O)CCCCCCCBr
InChI
InChI=1S/C16H31BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)
InChIKey
PFNCOYVEMJYEED-UHFFFAOYSA-N
Compound name
16-bromohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

426
Patents

334.15073 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15801 180.8
[M+Na]+ 357.13995 187.0
[M-H]- 333.14345 180.5
[M+NH4]+ 352.18455 197.7
[M+K]+ 373.11389 174.1
[M+H-H2O]+ 317.14799 179.5
[M+HCOO]- 379.14893 197.0
[M+CH3COO]- 393.16458 207.2
[M+Na-2H]- 355.12540 181.7
[M]+ 334.15018 203.3
[M]- 334.15128 203.3
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