CID 397055

Nsc704337

Structural Information

Molecular Formula
C17H18ClN3O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NCCN2CC3=CC=CC=C3
InChI
InChI=1S/C17H18ClN3O2S2/c1-12-9-16(15(24)10-14(12)18)25(22,23)20-17-19-7-8-21(17)11-13-5-3-2-4-6-13/h2-6,9-10,24H,7-8,11H2,1H3,(H,19,20)
InChIKey
HEJLUTIITSRTAL-UHFFFAOYSA-N
Compound name
N-(1-benzyl-4,5-dihydroimidazol-2-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.0529 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.06018 190.0
[M+Na]+ 418.04212 200.3
[M-H]- 394.04562 197.9
[M+NH4]+ 413.08672 202.3
[M+K]+ 434.01606 192.2
[M+H-H2O]+ 378.05016 182.9
[M+HCOO]- 440.05110 197.0
[M+CH3COO]- 454.06675 199.9
[M+Na-2H]- 416.02757 189.3
[M]+ 395.05235 194.9
[M]- 395.05345 194.9
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

No patent data available for this compound.