CID 126697545

Heptadecan-9-yl 8-bromooctanoate

Structural Information

Molecular Formula
C25H49BrO2
SMILES
CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCBr
InChI
InChI=1S/C25H49BrO2/c1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-25(27)22-18-14-11-15-19-23-26/h24H,3-23H2,1-2H3
InChIKey
KHEPAYMMEKWSAW-UHFFFAOYSA-N
Compound name
heptadecan-9-yl 8-bromooctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

420
Patents

460.2916 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.298876 221.4
[M+Na]+ 483.280818 224.3
[M-H]- 459.284324 220.9
[M+NH4]+ 478.325423 234.1
[M+K]+ 499.254758 210.5
[M+H-H2O]+ 443.288860 218.4
[M+HCOO]- 505.289801 235.1
[M+CH3COO]- 519.305451 234.4
[M+Na-2H]- 481.266266 216.8
[M]+ 460.29105142 248.1
[M]- 460.29214858 248.1
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