CID 6477157

Nsc670049

Structural Information

Molecular Formula
C19H14Br2OS
SMILES
C1/C(=C\C2=CC(=CC=C2)Br)/C(=O)/C(=C\C3=CC(=CC=C3)Br)/CS1
InChI
InChI=1S/C19H14Br2OS/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2/b15-7-,16-8+
InChIKey
HGFNERWBYXJBFK-BSHIDLADSA-N
Compound name
(3E,5Z)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

447.9132 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.92048 164.8
[M+Na]+ 470.90242 174.4
[M-H]- 446.90592 175.8
[M+NH4]+ 465.94702 179.8
[M+K]+ 486.87636 157.3
[M+H-H2O]+ 430.91046 173.0
[M+HCOO]- 492.91140 174.8
[M+CH3COO]- 506.92705 177.0
[M+Na-2H]- 468.88787 167.4
[M]+ 447.91265 196.8
[M]- 447.91375 196.8
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

patents stripe