CID 22620921

4-[(methylsulfanyl)methyl]benzaldehyde

Structural Information

Molecular Formula
C9H10OS
SMILES
CSCC1=CC=C(C=C1)C=O
InChI
InChI=1S/C9H10OS/c1-11-7-9-4-2-8(6-10)3-5-9/h2-6H,7H2,1H3
InChIKey
SNLKCTMXEHHZFN-UHFFFAOYSA-N
Compound name
4-(methylsulfanylmethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

166.04524 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.052516 131.7
[M+Na]+ 189.034458 140.5
[M-H]- 165.037964 135.9
[M+NH4]+ 184.079063 153.2
[M+K]+ 205.008398 137.6
[M+H-H2O]+ 149.042500 126.3
[M+HCOO]- 211.043441 151.4
[M+CH3COO]- 225.059091 177.5
[M+Na-2H]- 187.019906 135.8
[M]+ 166.04469142 134.9
[M]- 166.04578858 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