CID 140257

17608-10-5

Structural Information

Molecular Formula
C9H8ClNS
SMILES
C1=CC(=CC=C1CCN=C=S)Cl
InChI
InChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2
InChIKey
MRJJYUJULSZFDV-UHFFFAOYSA-N
Compound name
1-chloro-4-(2-isothiocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

66
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 138.0
[M+Na]+ 219.99581 147.5
[M-H]- 195.99931 143.4
[M+NH4]+ 215.04041 159.5
[M+K]+ 235.96975 142.4
[M+H-H2O]+ 180.00385 133.0
[M+HCOO]- 242.00479 155.5
[M+CH3COO]- 256.02044 185.2
[M+Na-2H]- 217.98126 142.4
[M]+ 197.00604 141.9
[M]- 197.00714 141.9
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