CID 5324187

1-methanesulfinyl-3-methylbenzene

Structural Information

Molecular Formula
C8H10OS
SMILES
CC1=CC(=CC=C1)S(=O)C
InChI
InChI=1S/C8H10OS/c1-7-4-3-5-8(6-7)10(2)9/h3-6H,1-2H3
InChIKey
BWKUHXQKUYHJJG-UHFFFAOYSA-N
Compound name
1-methyl-3-methylsulfinylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

154.04524 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.052516 127.7
[M+Na]+ 177.034458 136.7
[M-H]- 153.037964 132.2
[M+NH4]+ 172.079063 149.7
[M+K]+ 193.008398 134.5
[M+H-H2O]+ 137.042500 122.6
[M+HCOO]- 199.043441 146.7
[M+CH3COO]- 213.059091 175.4
[M+Na-2H]- 175.019906 131.2
[M]+ 154.04469142 130.0
[M]- 154.04578858 130.0
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