CID 365092

Nsc632117

Structural Information

Molecular Formula
C21H36N2O2S2
SMILES
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)NCCS)NCCS
InChI
InChI=1S/C21H36N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-17-20(23-13-15-27)19(24)16-18(21(17)25)22-12-14-26/h16,22-23,26-27H,2-15H2,1H3
InChIKey
ROLVSWDUHYBTGK-UHFFFAOYSA-N
Compound name
2,5-bis(2-sulfanylethylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.22183 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.22911 196.5
[M+Na]+ 435.21105 199.2
[M-H]- 411.21455 197.5
[M+NH4]+ 430.25565 207.5
[M+K]+ 451.18499 191.3
[M+H-H2O]+ 395.21909 187.8
[M+HCOO]- 457.22003 206.8
[M+CH3COO]- 471.23568 232.1
[M+Na-2H]- 433.19650 191.9
[M]+ 412.22128 203.1
[M]- 412.22238 203.1
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

No patent data available for this compound.