CID 564157

1h-1,4,7-triazonine, octahydro-1,4,7-tris[(4-methylphenyl)sulfonyl]-

Structural Information

Molecular Formula
C27H33N3O6S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C27H33N3O6S3/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27/h4-15H,16-21H2,1-3H3
InChIKey
BLZOXONTWBENEK-UHFFFAOYSA-N
Compound name
1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

61
Patents

591.15314 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.16042 227.0
[M+Na]+ 614.14236 222.3
[M-H]- 590.14586 224.1
[M+NH4]+ 609.18696 224.2
[M+K]+ 630.11630 222.3
[M+H-H2O]+ 574.15040 215.9
[M+HCOO]- 636.15134 224.2
[M+CH3COO]- 650.16699 224.2
[M+Na-2H]- 612.12781 223.6
[M]+ 591.15259 224.0
[M]- 591.15369 224.0
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