CID 59722

2,3-bis(sulfanyl)propyl 4-chlorobenzoate

Structural Information

Molecular Formula
C10H11ClO2S2
SMILES
C1=CC(=CC=C1C(=O)OCC(CS)S)Cl
InChI
InChI=1S/C10H11ClO2S2/c11-8-3-1-7(2-4-8)10(12)13-5-9(15)6-14/h1-4,9,14-15H,5-6H2
InChIKey
UJCJVOYPSDNLRN-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.9889 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.99618 150.3
[M+Na]+ 284.97812 158.2
[M-H]- 260.98162 154.1
[M+NH4]+ 280.02272 168.6
[M+K]+ 300.95206 153.3
[M+H-H2O]+ 244.98616 145.6
[M+HCOO]- 306.98710 157.5
[M+CH3COO]- 321.00275 191.9
[M+Na-2H]- 282.96357 149.6
[M]+ 261.98835 156.4
[M]- 261.98945 156.4
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