CID 6090108

Bh3i-1

Structural Information

Molecular Formula
C15H14BrNO3S2
SMILES
CC(C)C(C(=O)O)N1C(=O)/C(=C\C2=CC=C(C=C2)Br)/SC1=S
InChI
InChI=1S/C15H14BrNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-8,12H,1-2H3,(H,19,20)/b11-7+
InChIKey
COHIEJLWRGREHV-YRNVUSSQSA-N
Compound name
2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

101
Patents

398.95984 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.96712 167.7
[M+Na]+ 421.94906 178.6
[M-H]- 397.95256 174.4
[M+NH4]+ 416.99366 183.7
[M+K]+ 437.92300 164.5
[M+H-H2O]+ 381.95710 168.4
[M+HCOO]- 443.95804 173.4
[M+CH3COO]- 457.97369 211.7
[M+Na-2H]- 419.93451 164.1
[M]+ 398.95929 187.0
[M]- 398.96039 187.0
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