CID 38776

4-(chloromethyl)-2-phenyl-1,3-dithiolane

Structural Information

Molecular Formula
C10H11ClS2
SMILES
C1C(SC(S1)C2=CC=CC=C2)CCl
InChI
InChI=1S/C10H11ClS2/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKey
MFVFSZKLKWPPDJ-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-2-phenyl-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

229.99907 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.00635 146.4
[M+Na]+ 252.98829 155.4
[M-H]- 228.99179 153.2
[M+NH4]+ 248.03289 168.0
[M+K]+ 268.96223 149.7
[M+H-H2O]+ 212.99633 142.0
[M+HCOO]- 274.99727 155.0
[M+CH3COO]- 289.01292 159.2
[M+Na-2H]- 250.97374 145.5
[M]+ 229.99852 147.8
[M]- 229.99962 147.8
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