CID 1551814

Db-214734

Structural Information

Molecular Formula
C15H14BrNO3S2
SMILES
CC(C)[C@H](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-/t12-/m1/s1
InChIKey
COHIEJLWRGREHV-SEVUFMINSA-N
Compound name
(2R)-2-[(5Z)-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

7
References

126
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.