CID 5903672

(e)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one

Structural Information

Molecular Formula
C13H11ClOS2
SMILES
C1CSC(=CC(=O)/C=C/C2=CC=C(C=C2)Cl)S1
InChI
InChI=1S/C13H11ClOS2/c14-11-4-1-10(2-5-11)3-6-12(15)9-13-16-7-8-17-13/h1-6,9H,7-8H2/b6-3+
InChIKey
KRLVHPDIDCYCJD-ZZXKWVIFSA-N
Compound name
(E)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.994 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.00128 163.0
[M+Na]+ 304.98322 171.1
[M-H]- 280.98672 169.5
[M+NH4]+ 300.02782 182.3
[M+K]+ 320.95716 163.8
[M+H-H2O]+ 264.99126 158.3
[M+HCOO]- 326.99220 170.3
[M+CH3COO]- 341.00785 192.0
[M+Na-2H]- 302.96867 159.8
[M]+ 281.99345 164.1
[M]- 281.99455 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.