CID 51894

2-mercaptoethyl 2,5-dichlorocarbanilate

Structural Information

Molecular Formula
C9H9Cl2NO2S
SMILES
C1=CC(=C(C=C1Cl)NC(=O)OCCS)Cl
InChI
InChI=1S/C9H9Cl2NO2S/c10-6-1-2-7(11)8(5-6)12-9(13)14-3-4-15/h1-2,5,15H,3-4H2,(H,12,13)
InChIKey
ZJIFMHJRHKCSEP-UHFFFAOYSA-N
Compound name
2-sulfanylethyl N-(2,5-dichlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.9731 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.98038 150.6
[M+Na]+ 287.96232 159.9
[M-H]- 263.96582 154.4
[M+NH4]+ 283.00692 169.2
[M+K]+ 303.93626 154.7
[M+H-H2O]+ 247.97036 146.8
[M+HCOO]- 309.97130 160.9
[M+CH3COO]- 323.98695 193.2
[M+Na-2H]- 285.94777 152.5
[M]+ 264.97255 156.9
[M]- 264.97365 156.9
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.