CID 89508

Einecs 244-424-6

Structural Information

Molecular Formula
C22H38N2O5S3
SMILES
CCCCCCCCCCCCS(=O)(=O)C(=CC=C1N(CCS1)CCCS(=O)(=O)O)C#N
InChI
InChI=1S/C22H38N2O5S3/c1-2-3-4-5-6-7-8-9-10-11-18-31(25,26)21(20-23)13-14-22-24(16-17-30-22)15-12-19-32(27,28)29/h13-14H,2-12,15-19H2,1H3,(H,27,28,29)
InChIKey
PNTSNCNTHVKZJH-UHFFFAOYSA-N
Compound name
3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

506.19427 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.20155 231.1
[M+Na]+ 529.18349 234.3
[M-H]- 505.18699 229.8
[M+NH4]+ 524.22809 237.4
[M+K]+ 545.15743 227.8
[M+H-H2O]+ 489.19153 218.3
[M+HCOO]- 551.19247 227.1
[M+CH3COO]- 565.20812 237.2
[M+Na-2H]- 527.16894 225.8
[M]+ 506.19372 230.5
[M]- 506.19482 230.5
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

patents stripe