CID 31243

4-chlorothioanisole

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

49
References

2092
Patents

157.9957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.00298 127.8
[M+Na]+ 180.98492 142.8
[M+NH4]+ 176.02952 139.0
[M+K]+ 196.95886 132.6
[M-H]- 156.98842 131.7
[M+Na-2H]- 178.97037 136.1
[M]+ 157.99515 132.1
[M]- 157.99625 132.1
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