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 183.4
[M+Na]+ 457.94832 190.2
[M-H]- 433.95182 187.5
[M+NH4]+ 452.99292 194.1
[M+K]+ 473.92226 180.4
[M+H-H2O]+ 417.95636 179.1
[M+HCOO]- 479.95730 179.8
[M+CH3COO]- 493.97295 220.7
[M+Na-2H]- 455.93377 181.6
[M]+ 434.95855 188.8
[M]- 434.95965 188.8
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.