CID 362784

Nsc627061

Structural Information

Molecular Formula
C12H14O2S
SMILES
CCSC(=O)C1(CC2=CC=CC=C2O1)C
InChI
InChI=1S/C12H14O2S/c1-3-15-11(13)12(2)8-9-6-4-5-7-10(9)14-12/h4-7H,3,8H2,1-2H3
InChIKey
PRUHQTBVXBZVMH-UHFFFAOYSA-N
Compound name
S-ethyl 2-methyl-3H-1-benzofuran-2-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.07146 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.07874 147.7
[M+Na]+ 245.06068 156.6
[M-H]- 221.06418 153.2
[M+NH4]+ 240.10528 170.5
[M+K]+ 261.03462 155.0
[M+H-H2O]+ 205.06872 143.5
[M+HCOO]- 267.06966 164.3
[M+CH3COO]- 281.08531 185.9
[M+Na-2H]- 243.04613 151.5
[M]+ 222.07091 152.1
[M]- 222.07201 152.1
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.