CID 210367

Brn 2161018

Structural Information

Molecular Formula
C12H18ClNO4S2
SMILES
C1=CC=C(C(=C1)OCCCCNCCSS(=O)(=O)O)Cl
InChI
InChI=1S/C12H18ClNO4S2/c13-11-5-1-2-6-12(11)18-9-4-3-7-14-8-10-19-20(15,16)17/h1-2,5-6,14H,3-4,7-10H2,(H,15,16,17)
InChIKey
ISZBMYNBANVCOA-UHFFFAOYSA-N
Compound name
1-chloro-2-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.0366 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.04388 170.8
[M+Na]+ 362.02582 176.9
[M-H]- 338.02932 172.3
[M+NH4]+ 357.07042 184.7
[M+K]+ 377.99976 170.1
[M+H-H2O]+ 322.03386 165.2
[M+HCOO]- 384.03480 178.0
[M+CH3COO]- 398.05045 202.7
[M+Na-2H]- 360.01127 172.7
[M]+ 339.03605 177.6
[M]- 339.03715 177.6
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