CID 329278

Nsc310801

Structural Information

Molecular Formula
C24H34N2O4S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCSCCCSCC2)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C24H34N2O4S4/c1-21-5-9-23(10-6-21)33(27,28)25-13-3-14-26(16-20-32-18-4-17-31-19-15-25)34(29,30)24-11-7-22(2)8-12-24/h5-12H,3-4,13-20H2,1-2H3
InChIKey
KBQKCUZVJAYHSJ-UHFFFAOYSA-N
Compound name
4,8-bis-(4-methylphenyl)sulfonyl-1,11-dithia-4,8-diazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.14014 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.14742 219.4
[M+Na]+ 565.12936 222.4
[M-H]- 541.13286 219.8
[M+NH4]+ 560.17396 219.2
[M+K]+ 581.10330 213.4
[M+H-H2O]+ 525.13740 215.2
[M+HCOO]- 587.13834 211.1
[M+CH3COO]- 601.15399 230.3
[M+Na-2H]- 563.11481 219.5
[M]+ 542.13959 209.9
[M]- 542.14069 209.9
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

No patent data available for this compound.