CID 2758911

Ethyl 4-thiomethylbenzoylformate

Structural Information

Molecular Formula
C11H12O3S
SMILES
CCOC(=O)C(=O)C1=CC=C(C=C1)SC
InChI
InChI=1S/C11H12O3S/c1-3-14-11(13)10(12)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3
InChIKey
AAVSFTKDXIEMEI-UHFFFAOYSA-N
Compound name
ethyl 2-(4-methylsulfanylphenyl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

224.05072 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05800 147.5
[M+Na]+ 247.03994 154.9
[M-H]- 223.04344 151.3
[M+NH4]+ 242.08454 166.2
[M+K]+ 263.01388 152.8
[M+H-H2O]+ 207.04798 141.4
[M+HCOO]- 269.04892 165.1
[M+CH3COO]- 283.06457 187.6
[M+Na-2H]- 245.02539 148.5
[M]+ 224.05017 152.3
[M]- 224.05127 152.3
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