CID 17828987

2-[4-(methylsulfanyl)phenyl]-2-oxoacetaldehyde

Structural Information

Molecular Formula
C9H8O2S
SMILES
CSC1=CC=C(C=C1)C(=O)C=O
InChI
InChI=1S/C9H8O2S/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-6H,1H3
InChIKey
FFOLNXONBCWUFQ-UHFFFAOYSA-N
Compound name
2-(4-methylsulfanylphenyl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

180.0245 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03178 136.6
[M+Na]+ 203.01372 149.2
[M+NH4]+ 198.05832 145.4
[M+K]+ 218.98766 140.9
[M-H]- 179.01722 138.6
[M+Na-2H]- 200.99917 142.8
[M]+ 180.02395 139.4
[M]- 180.02505 139.4
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