CID 7016319

737000-80-5

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]+ 198.013866 138.2
[M+Na]+ 219.995808 147.3
[M-H]- 195.999314 143.7
[M+NH4]+ 215.040413 159.6
[M+K]+ 235.969748 142.7
[M+H-H2O]+ 180.003850 133.2
[M+HCOO]- 242.004791 154.6
[M+CH3COO]- 256.020441 186.0
[M+Na-2H]- 217.981256 141.5
[M]+ 197.00604142 141.5
[M]- 197.00713858 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