CID 349114

2-octadecanoylthiophene

Structural Information

Molecular Formula
C22H38OS
SMILES
CCCCCCCCCCCCCCCCCC(=O)C1=CC=CS1
InChI
InChI=1S/C22H38OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-24-22/h17,19-20H,2-16,18H2,1H3
InChIKey
OUMNVFUQHYWVSC-UHFFFAOYSA-N
Compound name
1-thiophen-2-yloctadecan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

350.26434 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.27162 194.7
[M+Na]+ 373.25356 196.9
[M-H]- 349.25706 196.0
[M+NH4]+ 368.29816 210.2
[M+K]+ 389.22750 191.4
[M+H-H2O]+ 333.26160 186.9
[M+HCOO]- 395.26254 209.8
[M+CH3COO]- 409.27819 216.0
[M+Na-2H]- 371.23901 189.3
[M]+ 350.26379 202.4
[M]- 350.26489 202.4
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