CID 373718

1,4-ditosyl-1,4-diazepane

Structural Information

Molecular Formula
C19H24N2O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C19H24N2O4S2/c1-16-4-8-18(9-5-16)26(22,23)20-12-3-13-21(15-14-20)27(24,25)19-10-6-17(2)7-11-19/h4-11H,3,12-15H2,1-2H3
InChIKey
ORANQSHSAIBPEC-UHFFFAOYSA-N
Compound name
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

408.11774 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.12502 198.6
[M+Na]+ 431.10696 202.6
[M-H]- 407.11046 205.1
[M+NH4]+ 426.15156 205.7
[M+K]+ 447.08090 202.3
[M+H-H2O]+ 391.11500 189.7
[M+HCOO]- 453.11594 203.7
[M+CH3COO]- 467.13159 216.5
[M+Na-2H]- 429.09241 198.4
[M]+ 408.11719 195.7
[M]- 408.11829 195.7
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.