CID 6912097

Einecs 263-292-0

Structural Information

Molecular Formula
C18H36O4S
SMILES
CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)O
InChI
InChI=1S/C18H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h9-10H,2-8,11-18H2,1H3,(H,19,20,21)/b10-9-
InChIKey
ZUBJEHHGZYTRPH-KTKRTIGZSA-N
Compound name
[(Z)-octadec-9-enyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

9842
Patents

348.23343 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.24071 188.5
[M+Na]+ 371.22265 191.0
[M-H]- 347.22615 185.2
[M+NH4]+ 366.26725 201.5
[M+K]+ 387.19659 186.1
[M+H-H2O]+ 331.23069 181.7
[M+HCOO]- 393.23163 201.4
[M+CH3COO]- 407.24728 209.3
[M+Na-2H]- 369.20810 186.7
[M]+ 348.23288 197.4
[M]- 348.23398 197.4
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