CID 14361743

4-methoxy-3-(methylsulfanyl)benzaldehyde

Structural Information

Molecular Formula
C9H10O2S
SMILES
COC1=C(C=C(C=C1)C=O)SC
InChI
InChI=1S/C9H10O2S/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
InChIKey
JGKMHMMBGAAACW-UHFFFAOYSA-N
Compound name
4-methoxy-3-methylsulfanylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

182.04015 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04743 134.6
[M+Na]+ 205.02937 144.2
[M-H]- 181.03287 139.1
[M+NH4]+ 200.07397 155.7
[M+K]+ 221.00331 141.8
[M+H-H2O]+ 165.03741 129.2
[M+HCOO]- 227.03835 154.5
[M+CH3COO]- 241.05400 180.6
[M+Na-2H]- 203.01482 138.2
[M]+ 182.03960 139.6
[M]- 182.04070 139.6
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