CID 29032177

1,3-dichloro-2-isothiocyanato-4-methylbenzene

Structural Information

Molecular Formula
C8H5Cl2NS
SMILES
CC1=C(C(=C(C=C1)Cl)N=C=S)Cl
InChI
InChI=1S/C8H5Cl2NS/c1-5-2-3-6(9)8(7(5)10)11-4-12/h2-3H,1H3
InChIKey
OFERGZYJXXNVDN-UHFFFAOYSA-N
Compound name
1,3-dichloro-2-isothiocyanato-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.95198 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.959256 139.4
[M+Na]+ 239.941198 151.1
[M-H]- 215.944704 144.9
[M+NH4]+ 234.985803 160.9
[M+K]+ 255.915138 145.0
[M+H-H2O]+ 199.949240 135.8
[M+HCOO]- 261.950181 151.9
[M+CH3COO]- 275.965831 189.0
[M+Na-2H]- 237.926646 142.1
[M]+ 216.95143142 144.4
[M]- 216.95252858 144.4
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.