CID 13626

P-chlorophenyl methyl sulfoxide

Structural Information

Molecular Formula
C7H7ClOS
SMILES
CS(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C7H7ClOS/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKey
UBDUBBTYCRJUHW-UHFFFAOYSA-N
Compound name
1-chloro-4-methylsulfinylbenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

93
Patents

173.99062 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.99790 128.6
[M+Na]+ 196.97984 138.6
[M-H]- 172.98334 133.2
[M+NH4]+ 192.02444 150.6
[M+K]+ 212.95378 134.9
[M+H-H2O]+ 156.98788 124.6
[M+HCOO]- 218.98882 143.4
[M+CH3COO]- 233.00447 176.2
[M+Na-2H]- 194.96529 132.3
[M]+ 173.99007 132.4
[M]- 173.99117 132.4
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