CID 503883

Schembl13925191

Structural Information

Molecular Formula
C19H31N3O4S2
SMILES
CS(=O)(=O)N1CCCN(CCCN(CC(=C)C1)S(=O)(=O)C)CC2=CC=CC=C2
InChI
InChI=1S/C19H31N3O4S2/c1-18-15-21(27(2,23)24)13-7-11-20(17-19-9-5-4-6-10-19)12-8-14-22(16-18)28(3,25)26/h4-6,9-10H,1,7-8,11-17H2,2-3H3
InChIKey
BPKARJMBLLNZNW-UHFFFAOYSA-N
Compound name
9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

429.1756 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.18288 197.1
[M+Na]+ 452.16482 201.7
[M-H]- 428.16832 196.3
[M+NH4]+ 447.20942 200.7
[M+K]+ 468.13876 196.4
[M+H-H2O]+ 412.17286 192.2
[M+HCOO]- 474.17380 197.8
[M+CH3COO]- 488.18945 215.1
[M+Na-2H]- 450.15027 195.1
[M]+ 429.17505 192.4
[M]- 429.17615 192.4
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