CID 172636050

11-methyldodecanoyl-[acp]

Structural Information

Molecular Formula
C13H26OS
SMILES
CC(C)CCCCCCCCCC(=O)S
InChI
InChI=1S/C13H26OS/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
InChIKey
UZWOVWFLYNMZSJ-UHFFFAOYSA-N
Compound name
11-methyldodecanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.17044 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.177716 158.6
[M+Na]+ 253.159658 162.6
[M-H]- 229.163164 157.9
[M+NH4]+ 248.204263 177.2
[M+K]+ 269.133598 160.3
[M+H-H2O]+ 213.167700 152.6
[M+HCOO]- 275.168641 172.9
[M+CH3COO]- 289.184291 194.9
[M+Na-2H]- 251.145106 156.2
[M]+ 230.16989142 164.0
[M]- 230.17098858 164.0
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

No patent data available for this compound.