CID 3037766

Clamikalant

Structural Information

Molecular Formula
C19H22ClN3O5S2
SMILES
CNC(=S)NS(=O)(=O)C1=C(C=CC(=C1)CCNC(=O)C2=C(C=CC(=C2)Cl)OC)OC
InChI
InChI=1S/C19H22ClN3O5S2/c1-21-19(29)23-30(25,26)17-10-12(4-6-16(17)28-3)8-9-22-18(24)14-11-13(20)5-7-15(14)27-2/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H2,21,23,29)
InChIKey
VXTKXGKPBOLHRY-UHFFFAOYSA-N
Compound name
5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

119
Patents

471.06894 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.07622 204.8
[M+Na]+ 494.05816 209.6
[M-H]- 470.06166 210.5
[M+NH4]+ 489.10276 213.2
[M+K]+ 510.03210 202.9
[M+H-H2O]+ 454.06620 197.1
[M+HCOO]- 516.06714 212.9
[M+CH3COO]- 530.08279 235.7
[M+Na-2H]- 492.04361 205.4
[M]+ 471.06839 211.9
[M]- 471.06949 211.9
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

patents stripe