CID 21842

5628-90-0

Structural Information

Molecular Formula
C9H11NO2S
SMILES
C1=CC=C(C=C1)NC(=O)SCCO
InChI
InChI=1S/C9H11NO2S/c11-6-7-13-9(12)10-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,10,12)
InChIKey
WYENFOLZWFFYQG-UHFFFAOYSA-N
Compound name
S-(2-hydroxyethyl) N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.05106 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 141.1
[M+Na]+ 220.04028 147.3
[M-H]- 196.04378 143.2
[M+NH4]+ 215.08488 159.8
[M+K]+ 236.01422 144.1
[M+H-H2O]+ 180.04832 134.9
[M+HCOO]- 242.04926 159.4
[M+CH3COO]- 256.06491 180.0
[M+Na-2H]- 218.02573 144.7
[M]+ 197.05051 141.8
[M]- 197.05161 141.8
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.