CID 3015943

P-(methylsulphinyl)benzaldehyde

Structural Information

Molecular Formula
C8H8O2S
SMILES
CS(=O)C1=CC=C(C=C1)C=O
InChI
InChI=1S/C8H8O2S/c1-11(10)8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChIKey
NZJSGBXNOJOCJI-UHFFFAOYSA-N
Compound name
4-methylsulfinylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

168.0245 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 130.4
[M+Na]+ 191.01372 139.5
[M-H]- 167.01722 134.8
[M+NH4]+ 186.05832 151.6
[M+K]+ 206.98766 137.2
[M+H-H2O]+ 151.02176 125.1
[M+HCOO]- 213.02270 149.8
[M+CH3COO]- 227.03835 176.5
[M+Na-2H]- 188.99917 134.0
[M]+ 168.02395 133.4
[M]- 168.02505 133.4
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