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]+ 198.058336 141.1
[M+Na]+ 220.040278 147.3
[M-H]- 196.043784 143.2
[M+NH4]+ 215.084883 159.8
[M+K]+ 236.014218 144.1
[M+H-H2O]+ 180.048320 134.9
[M+HCOO]- 242.049261 159.4
[M+CH3COO]- 256.064911 180.0
[M+Na-2H]- 218.025726 144.7
[M]+ 197.05051142 141.8
[M]- 197.05160858 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.