CID 5018086

329779-11-5

Structural Information

Molecular Formula
C17H15ClO2S2
SMILES
CC1(SCCS1)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H15ClO2S2/c1-17(21-10-11-22-17)13-4-8-15(9-5-13)20-16(19)12-2-6-14(18)7-3-12/h2-9H,10-11H2,1H3
InChIKey
HMIVSHWLBSLSCI-UHFFFAOYSA-N
Compound name
[4-(2-methyl-1,3-dithiolan-2-yl)phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0202 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02748 177.6
[M+Na]+ 373.00942 186.3
[M-H]- 349.01292 187.4
[M+NH4]+ 368.05402 196.0
[M+K]+ 388.98336 179.9
[M+H-H2O]+ 333.01746 172.4
[M+HCOO]- 395.01840 185.4
[M+CH3COO]- 409.03405 188.7
[M+Na-2H]- 370.99487 176.5
[M]+ 350.01965 181.6
[M]- 350.02075 181.6
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.