CID 210363

21224-64-6

Structural Information

Molecular Formula
C18H29NO3S2
SMILES
C1CCC(CC1)C2=CC=C(C=C2)CCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C18H29NO3S2/c20-24(21,22)23-15-14-19-13-5-4-6-16-9-11-18(12-10-16)17-7-2-1-3-8-17/h9-12,17,19H,1-8,13-15H2,(H,20,21,22)
InChIKey
KJKOGRUOYYJJCE-UHFFFAOYSA-N
Compound name
1-cyclohexyl-4-[4-(2-sulfosulfanylethylamino)butyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.15887 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16615 184.7
[M+Na]+ 394.14809 186.6
[M-H]- 370.15159 187.1
[M+NH4]+ 389.19269 195.9
[M+K]+ 410.12203 179.8
[M+H-H2O]+ 354.15613 176.9
[M+HCOO]- 416.15707 191.8
[M+CH3COO]- 430.17272 211.6
[M+Na-2H]- 392.13354 184.5
[M]+ 371.15832 184.1
[M]- 371.15942 184.1
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