CID 4190004

4-methylbenzene-1-sulfinyl chloride

Structural Information

Molecular Formula
C7H7ClOS
SMILES
CC1=CC=C(C=C1)S(=O)Cl
InChI
InChI=1S/C7H7ClOS/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3
InChIKey
DYYLCPSSSFWEEA-UHFFFAOYSA-N
Compound name
4-methylbenzenesulfinyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

146
Patents

173.99062 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.997896 128.6
[M+Na]+ 196.979838 138.6
[M-H]- 172.983344 133.2
[M+NH4]+ 192.024443 150.6
[M+K]+ 212.953778 134.9
[M+H-H2O]+ 156.987880 124.6
[M+HCOO]- 218.988821 143.4
[M+CH3COO]- 233.004471 176.2
[M+Na-2H]- 194.965286 132.3
[M]+ 173.99007142 132.4
[M]- 173.99116858 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