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 138.2
[M+Na]+ 219.99581 147.3
[M-H]- 195.99931 143.7
[M+NH4]+ 215.04041 159.6
[M+K]+ 235.96975 142.7
[M+H-H2O]+ 180.00385 133.2
[M+HCOO]- 242.00479 154.6
[M+CH3COO]- 256.02044 186.0
[M+Na-2H]- 217.98126 141.5
[M]+ 197.00604 141.5
[M]- 197.00714 141.5
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