CID 474873

S-phenyl n-(2-chloroethyl)carbamothioate

Structural Information

Molecular Formula
C9H10ClNOS
SMILES
C1=CC=C(C=C1)SC(=O)NCCCl
InChI
InChI=1S/C9H10ClNOS/c10-6-7-11-9(12)13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKey
CHKBWMVGRYSXIJ-UHFFFAOYSA-N
Compound name
S-phenyl N-(2-chloroethyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.01717 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.02445 143.1
[M+Na]+ 238.00639 150.6
[M-H]- 214.00989 146.8
[M+NH4]+ 233.05099 162.8
[M+K]+ 253.98033 146.1
[M+H-H2O]+ 198.01443 138.0
[M+HCOO]- 260.01537 158.2
[M+CH3COO]- 274.03102 184.4
[M+Na-2H]- 235.99184 146.8
[M]+ 215.01662 146.3
[M]- 215.01772 146.3
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.