CID 7016319

(r)-(-)-1-(4-chlorophenyl)ethyl isothiocyanate

Structural Information

Molecular Formula
C9H8ClNS
SMILES
C[C@H](C1=CC=C(C=C1)Cl)N=C=S
InChI
InChI=1S/C9H8ClNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m1/s1
InChIKey
BQJKNZREKDQMQA-SSDOTTSWSA-N
Compound name
1-chloro-4-[(1R)-1-isothiocyanatoethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

197.00659 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.01387 140.4
[M+Na]+ 219.99581 154.0
[M+NH4]+ 215.04041 150.4
[M+K]+ 235.96975 143.9
[M-H]- 195.99931 144.2
[M+Na-2H]- 217.98126 147.8
[M]+ 197.00604 144.2
[M]- 197.00714 144.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe