CID 97585

4867-37-2

Structural Information

Molecular Formula
C7H7ClS
SMILES
CSC1=CC(=CC=C1)Cl
InChI
InChI=1S/C7H7ClS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKey
PTGSDZVASWKUHK-UHFFFAOYSA-N
Compound name
1-chloro-3-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

266
Patents

157.9957 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.002976 125.6
[M+Na]+ 180.984918 135.8
[M-H]- 156.988424 130.1
[M+NH4]+ 176.029523 148.4
[M+K]+ 196.958858 131.7
[M+H-H2O]+ 140.992960 121.7
[M+HCOO]- 202.993901 141.0
[M+CH3COO]- 217.009551 174.3
[M+Na-2H]- 178.970366 130.4
[M]+ 157.99515142 129.2
[M]- 157.99624858 129.2
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