CID 5468924

Nsc679237

Structural Information

Molecular Formula
C14H9BrN2OS2
SMILES
C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(S3)Br)/NC2=S
InChI
InChI=1S/C14H9BrN2OS2/c15-12-7-6-10(20-12)8-11-13(18)17(14(19)16-11)9-4-2-1-3-5-9/h1-8H,(H,16,19)/b11-8-
InChIKey
GMLQASCYJNAIHE-FLIBITNWSA-N
Compound name
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.93396 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.94124 161.3
[M+Na]+ 386.92318 176.5
[M-H]- 362.92668 171.3
[M+NH4]+ 381.96778 180.1
[M+K]+ 402.89712 161.7
[M+H-H2O]+ 346.93122 163.0
[M+HCOO]- 408.93216 171.8
[M+CH3COO]- 422.94781 175.4
[M+Na-2H]- 384.90863 159.6
[M]+ 363.93341 179.7
[M]- 363.93451 179.7
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.