CID 4047

Mefruside

Structural Information

Molecular Formula
C13H19ClN2O5S2
SMILES
CC1(CCCO1)CN(C)S(=O)(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N
InChI
InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)
InChIKey
SMNOERSLNYGGOU-UHFFFAOYSA-N
Compound name
4-chloro-1-N-methyl-1-N-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

74
References

6064
Patents

382.0424 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.04968 184.0
[M+Na]+ 405.03162 190.7
[M+NH4]+ 400.07622 190.6
[M+K]+ 421.00556 184.5
[M-H]- 381.03512 185.7
[M+Na-2H]- 403.01707 188.4
[M]+ 382.04185 186.5
[M]- 382.04295 186.5
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