CID 10537514

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

Structural Information

Molecular Formula
C9H7Cl2NS
SMILES
C1=CC(=C(C=C1Cl)Cl)CCN=C=S
InChI
InChI=1S/C9H7Cl2NS/c10-8-2-1-7(9(11)5-8)3-4-12-6-13/h1-2,5H,3-4H2
InChIKey
LDDSGQQPUHCKKC-UHFFFAOYSA-N
Compound name
2,4-dichloro-1-(2-isothiocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.96762 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.97490 144.3
[M+Na]+ 253.95684 154.8
[M-H]- 229.96034 149.4
[M+NH4]+ 249.00144 165.0
[M+K]+ 269.93078 148.4
[M+H-H2O]+ 213.96488 140.3
[M+HCOO]- 275.96582 156.6
[M+CH3COO]- 289.98147 190.9
[M+Na-2H]- 251.94229 147.2
[M]+ 230.96707 149.4
[M]- 230.96817 149.4
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.