CID 716653

331461-60-0

Structural Information

Molecular Formula
C16H10ClNOS
SMILES
C1=CC(=CC=C1/C=C/C(=O)SC2=CC=C(C=C2)Cl)C#N
InChI
InChI=1S/C16H10ClNOS/c17-14-6-8-15(9-7-14)20-16(19)10-5-12-1-3-13(11-18)4-2-12/h1-10H/b10-5+
InChIKey
ZUQBHDVMUNSGQP-BJMVGYQFSA-N
Compound name
S-(4-chlorophenyl) (E)-3-(4-cyanophenyl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.01715 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.02443 174.2
[M+Na]+ 322.00637 186.0
[M-H]- 298.00987 180.5
[M+NH4]+ 317.05097 189.4
[M+K]+ 337.98031 177.5
[M+H-H2O]+ 282.01441 161.7
[M+HCOO]- 344.01535 185.0
[M+CH3COO]- 358.03100 209.1
[M+Na-2H]- 319.99182 174.6
[M]+ 299.01660 172.9
[M]- 299.01770 172.9
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.