CID 210350

S-2-((2-(p-chlorophenyl)butyl)amino)ethyl thiosulfate

Structural Information

Molecular Formula
C12H18ClNO3S2
SMILES
CCC(CNCCSS(=O)(=O)O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H18ClNO3S2/c1-2-10(11-3-5-12(13)6-4-11)9-14-7-8-18-19(15,16)17/h3-6,10,14H,2,7-9H2,1H3,(H,15,16,17)
InChIKey
NUKCDCVMEGFTDA-UHFFFAOYSA-N
Compound name
1-chloro-4-[1-(2-sulfosulfanylethylamino)butan-2-yl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.04166 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.04894 171.5
[M+Na]+ 346.03088 180.5
[M+NH4]+ 341.07548 178.3
[M+K]+ 362.00482 171.4
[M-H]- 322.03438 171.9
[M+Na-2H]- 344.01633 174.6
[M]+ 323.04111 173.9
[M]- 323.04221 173.9
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

No patent data available for this compound.