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 167.8
[M+Na]+ 346.03088 173.9
[M-H]- 322.03438 169.4
[M+NH4]+ 341.07548 182.4
[M+K]+ 362.00482 167.1
[M+H-H2O]+ 306.03892 162.5
[M+HCOO]- 368.03986 173.7
[M+CH3COO]- 382.05551 201.5
[M+Na-2H]- 344.01633 168.5
[M]+ 323.04111 172.7
[M]- 323.04221 172.7
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