CID 46306

63992-16-5

Structural Information

Molecular Formula
C16H15Cl2NO3S3
SMILES
CC(=O)NCCSSC1=C(C=CC(=C1)Cl)C2=C(C=C(C=C2)Cl)S(=O)O
InChI
InChI=1S/C16H15Cl2NO3S3/c1-10(20)19-6-7-23-24-15-8-11(17)2-4-13(15)14-5-3-12(18)9-16(14)25(21)22/h2-5,8-9H,6-7H2,1H3,(H,19,20)(H,21,22)
InChIKey
LJYZOURTNYCWPT-UHFFFAOYSA-N
Compound name
2-[2-(2-acetamidoethyldisulfanyl)-4-chlorophenyl]-5-chlorobenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.9591 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.96638 192.2
[M+Na]+ 457.94832 203.5
[M+NH4]+ 452.99292 199.5
[M+K]+ 473.92226 191.4
[M-H]- 433.95182 195.5
[M+Na-2H]- 455.93377 196.7
[M]+ 434.95855 196.5
[M]- 434.95965 196.5
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.