CID 105439102

2-[4-(methylsulfanyl)phenyl]propanal

Structural Information

Molecular Formula
C10H12OS
SMILES
CC(C=O)C1=CC=C(C=C1)SC
InChI
InChI=1S/C10H12OS/c1-8(7-11)9-3-5-10(12-2)6-4-9/h3-8H,1-2H3
InChIKey
KKSNRLAEVQCFQS-UHFFFAOYSA-N
Compound name
2-(4-methylsulfanylphenyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

180.06088 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06816 136.5
[M+Na]+ 203.05010 144.6
[M-H]- 179.05360 140.5
[M+NH4]+ 198.09470 157.3
[M+K]+ 219.02404 141.9
[M+H-H2O]+ 163.05814 130.9
[M+HCOO]- 225.05908 154.8
[M+CH3COO]- 239.07473 181.3
[M+Na-2H]- 201.03555 139.0
[M]+ 180.06033 139.4
[M]- 180.06143 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

literature stripe

Patent stripe

patents stripe