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

literature stripe

Patent stripe

patents stripe