CID 480027

Benzenecarbothioic acid, s-ethyl ester

Structural Information

Molecular Formula
C9H10OS
SMILES
CCSC(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H10OS/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey
XZJPOQGUMFRLEW-UHFFFAOYSA-N
Compound name
S-ethyl benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

163
Patents

166.04524 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05252 133.0
[M+Na]+ 189.03446 140.8
[M-H]- 165.03796 137.0
[M+NH4]+ 184.07906 154.2
[M+K]+ 205.00840 138.3
[M+H-H2O]+ 149.04250 127.5
[M+HCOO]- 211.04344 151.7
[M+CH3COO]- 225.05909 176.6
[M+Na-2H]- 187.01991 136.7
[M]+ 166.04469 135.1
[M]- 166.04579 135.1
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.