CID 4644453

Bms-986122

Structural Information

Molecular Formula
C16H15BrClNO3S2
SMILES
COC1=C(C=C(C=C1)C2N(CCS2)S(=O)(=O)C3=CC=C(C=C3)Cl)Br
InChI
InChI=1S/C16H15BrClNO3S2/c1-22-15-7-2-11(10-14(15)17)16-19(8-9-23-16)24(20,21)13-5-3-12(18)4-6-13/h2-7,10,16H,8-9H2,1H3
InChIKey
PNGJPVDGZNPZHY-UHFFFAOYSA-N
Compound name
2-(3-bromo-4-methoxyphenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

11
Patents

446.93652 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.94380 177.3
[M+Na]+ 469.92574 191.2
[M-H]- 445.92924 189.0
[M+NH4]+ 464.97034 193.5
[M+K]+ 485.89968 177.1
[M+H-H2O]+ 429.93378 178.6
[M+HCOO]- 491.93472 182.9
[M+CH3COO]- 505.95037 216.2
[M+Na-2H]- 467.91119 178.9
[M]+ 446.93597 200.8
[M]- 446.93707 200.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe