CID 23213262

2-chloro-3-methyl-4-methylthioacetophenone

Structural Information

Molecular Formula
C10H11ClOS
SMILES
CC1=C(C=CC(=C1Cl)C(=O)C)SC
InChI
InChI=1S/C10H11ClOS/c1-6-9(13-3)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3
InChIKey
ZSHNSXSONOHWNB-UHFFFAOYSA-N
Compound name
1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

116
Patents

214.02191 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.02919 140.1
[M+Na]+ 237.01113 150.5
[M-H]- 213.01463 144.8
[M+NH4]+ 232.05573 161.0
[M+K]+ 252.98507 146.1
[M+H-H2O]+ 197.01917 136.0
[M+HCOO]- 259.02011 153.8
[M+CH3COO]- 273.03576 187.4
[M+Na-2H]- 234.99658 141.0
[M]+ 214.02136 145.7
[M]- 214.02246 145.7
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

patents stripe