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

461
Patents

460.2916 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.29888 221.4
[M+Na]+ 483.28082 224.3
[M-H]- 459.28432 220.9
[M+NH4]+ 478.32542 234.1
[M+K]+ 499.25476 210.5
[M+H-H2O]+ 443.28886 218.4
[M+HCOO]- 505.28980 235.1
[M+CH3COO]- 519.30545 234.4
[M+Na-2H]- 481.26627 216.8
[M]+ 460.29105 248.1
[M]- 460.29215 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