CID 387339

Nsc681083

Structural Information

Molecular Formula
C22H32N4O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCNCCN(CCNCC2)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C22H32N4O4S2/c1-19-3-7-21(8-4-19)31(27,28)25-15-11-23-13-17-26(18-14-24-12-16-25)32(29,30)22-9-5-20(2)6-10-22/h3-10,23-24H,11-18H2,1-2H3
InChIKey
OOWITPYJNRDUQG-UHFFFAOYSA-N
Compound name
1,7-bis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

480.1865 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.19378 206.9
[M+Na]+ 503.17572 210.4
[M-H]- 479.17922 205.0
[M+NH4]+ 498.22032 205.2
[M+K]+ 519.14966 203.0
[M+H-H2O]+ 463.18376 201.2
[M+HCOO]- 525.18470 203.9
[M+CH3COO]- 539.20035 219.3
[M+Na-2H]- 501.16117 206.0
[M]+ 480.18595 198.2
[M]- 480.18705 198.2
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

patents stripe