CID 43094270

2,4-dichloro-1-(1-isothiocyanatoethyl)benzene

Structural Information

Molecular Formula
C9H7Cl2NS
SMILES
CC(C1=C(C=C(C=C1)Cl)Cl)N=C=S
InChI
InChI=1S/C9H7Cl2NS/c1-6(12-5-13)8-3-2-7(10)4-9(8)11/h2-4,6H,1H3
InChIKey
MLWHKYLIKPGDMV-UHFFFAOYSA-N
Compound name
2,4-dichloro-1-(1-isothiocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.96762 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.97490 144.0
[M+Na]+ 253.95684 154.1
[M-H]- 229.96034 149.1
[M+NH4]+ 249.00144 164.6
[M+K]+ 269.93078 148.2
[M+H-H2O]+ 213.96488 140.1
[M+HCOO]- 275.96582 155.3
[M+CH3COO]- 289.98147 191.7
[M+Na-2H]- 251.94229 145.8
[M]+ 230.96707 148.6
[M]- 230.96817 148.6
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

No patent data available for this compound.