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 134.6
[M+Na]+ 203.01372 143.3
[M-H]- 179.01722 138.8
[M+NH4]+ 198.05832 155.2
[M+K]+ 218.98766 140.7
[M+H-H2O]+ 163.02176 129.0
[M+HCOO]- 225.02270 153.7
[M+CH3COO]- 239.03835 179.4
[M+Na-2H]- 200.99917 137.7
[M]+ 180.02395 137.9
[M]- 180.02505 137.9
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