CID 69991

824-86-2

Structural Information

Molecular Formula
C8H10OS
SMILES
CS(=O)CC1=CC=CC=C1
InChI
InChI=1S/C8H10OS/c1-10(9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
LISVNGUOWUKZQY-UHFFFAOYSA-N
Compound name
methylsulfinylmethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1417
Patents

154.04524 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.052516 128.7
[M+Na]+ 177.034458 136.8
[M-H]- 153.037964 132.7
[M+NH4]+ 172.079063 150.3
[M+K]+ 193.008398 134.6
[M+H-H2O]+ 137.042500 123.3
[M+HCOO]- 199.043441 147.7
[M+CH3COO]- 213.059091 174.3
[M+Na-2H]- 175.019906 132.8
[M]+ 154.04469142 130.5
[M]- 154.04578858 130.5
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