CID 98239881

2-(dodecylthiocarbonothioylthio)-2-methylpropionic acid pentafluorophenyl ester

Structural Information

Molecular Formula
C23H31F5O2S3
SMILES
CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OC1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C23H31F5O2S3/c1-4-5-6-7-8-9-10-11-12-13-14-32-22(31)33-23(2,3)21(29)30-20-18(27)16(25)15(24)17(26)19(20)28/h4-14H2,1-3H3
InChIKey
XBUCQRRMAZYXHN-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentafluorophenyl) 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

530.1406 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.14788 209.1
[M+Na]+ 553.12982 213.1
[M-H]- 529.13332 203.1
[M+NH4]+ 548.17442 215.7
[M+K]+ 569.10376 202.9
[M+H-H2O]+ 513.13786 196.8
[M+HCOO]- 575.13880 204.1
[M+CH3COO]- 589.15445 245.0
[M+Na-2H]- 551.11527 199.5
[M]+ 530.14005 211.5
[M]- 530.14115 211.5
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