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

literature stripe

Patent stripe

patents stripe