CID 6475002

Nsc670051

Structural Information

Molecular Formula
C19H14Cl2OS
SMILES
C1/C(=C\C2=CC=C(C=C2)Cl)/C(=O)/C(=C\C3=CC=C(C=C3)Cl)/CS1
InChI
InChI=1S/C19H14Cl2OS/c20-17-5-1-13(2-6-17)9-15-11-23-12-16(19(15)22)10-14-3-7-18(21)8-4-14/h1-10H,11-12H2/b15-9-,16-10+
InChIKey
NUUZUMOYGRIQFX-CKOAPEAFSA-N
Compound name
(3E,5Z)-3,5-bis[(4-chlorophenyl)methylidene]thian-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

360.01425 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.02153 180.4
[M+Na]+ 383.00347 189.1
[M-H]- 359.00697 189.1
[M+NH4]+ 378.04807 195.1
[M+K]+ 398.97741 179.7
[M+H-H2O]+ 343.01151 173.9
[M+HCOO]- 405.01245 186.5
[M+CH3COO]- 419.02810 190.5
[M+Na-2H]- 380.98892 178.5
[M]+ 360.01370 181.0
[M]- 360.01480 181.0
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

patents stripe