CID 97584

38700-88-8

Structural Information

Molecular Formula
C12H9ClS
SMILES
C1=CC=C(C=C1)SC2=CC(=CC=C2)Cl
InChI
InChI=1S/C12H9ClS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H
InChIKey
YNJLAXHIFOICPE-UHFFFAOYSA-N
Compound name
1-chloro-3-phenylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

57
Patents

220.01135 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.01863 142.3
[M+Na]+ 243.00057 152.1
[M-H]- 219.00407 149.5
[M+NH4]+ 238.04517 162.3
[M+K]+ 258.97451 146.1
[M+H-H2O]+ 203.00861 136.8
[M+HCOO]- 265.00955 157.8
[M+CH3COO]- 279.02520 156.1
[M+Na-2H]- 240.98602 147.2
[M]+ 220.01080 145.4
[M]- 220.01190 145.4
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