CID 3033542

73622-80-7

Structural Information

Molecular Formula
C28H54N2O2S2
SMILES
CCCCCCCCCCCCSC(=O)N/C=C/NC(=O)SCCCCCCCCCCCC
InChI
InChI=1S/C28H54N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-25-33-27(31)29-23-24-30-28(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3,(H,29,31)(H,30,32)/b24-23+
InChIKey
CNYKNNHPLAOQEI-WCWDXBQESA-N
Compound name
S-dodecyl N-[(E)-2-(dodecylsulfanylcarbonylamino)ethenyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.3627 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.369976 230.2
[M+Na]+ 537.351918 226.2
[M-H]- 513.355424 225.4
[M+NH4]+ 532.396523 258.2
[M+K]+ 553.325858 217.5
[M+H-H2O]+ 497.359960 220.0
[M+HCOO]- 559.360901 263.7
[M+CH3COO]- 573.376551 248.8
[M+Na-2H]- 535.337366 221.3
[M]+ 514.36215142 239.2
[M]- 514.36324858 239.2
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.