CID 13082728

3-(ethylsulfanyl)benzaldehyde

Structural Information

Molecular Formula
C9H10OS
SMILES
CCSC1=CC=CC(=C1)C=O
InChI
InChI=1S/C9H10OS/c1-2-11-9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3
InChIKey
LDHDZAYFYCZTCL-UHFFFAOYSA-N
Compound name
3-ethylsulfanylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

166.04524 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05252 131.7
[M+Na]+ 189.03446 140.5
[M-H]- 165.03796 135.9
[M+NH4]+ 184.07906 153.2
[M+K]+ 205.00840 137.6
[M+H-H2O]+ 149.04250 126.3
[M+HCOO]- 211.04344 151.4
[M+CH3COO]- 225.05909 177.5
[M+Na-2H]- 187.01991 135.8
[M]+ 166.04469 134.9
[M]- 166.04579 134.9
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