CID 59777

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

Structural Information

Molecular Formula
C10H10Cl2O2S2
SMILES
C1=CC(=C(C=C1Cl)Cl)C(=O)OCC(CS)S
InChI
InChI=1S/C10H10Cl2O2S2/c11-6-1-2-8(9(12)3-6)10(13)14-4-7(16)5-15/h1-3,7,15-16H,4-5H2
InChIKey
YMJZVSPYGWJVFC-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propyl 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.94992 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.95720 153.3
[M+Na]+ 318.93914 162.0
[M-H]- 294.94264 157.1
[M+NH4]+ 313.98374 171.0
[M+K]+ 334.91308 156.2
[M+H-H2O]+ 278.94718 150.0
[M+HCOO]- 340.94812 155.8
[M+CH3COO]- 354.96377 197.4
[M+Na-2H]- 316.92459 151.7
[M]+ 295.94937 160.7
[M]- 295.95047 160.7
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.