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]+ 217.95926 139.4
[M+Na]+ 239.94120 151.1
[M-H]- 215.94470 144.9
[M+NH4]+ 234.98580 160.9
[M+K]+ 255.91514 145.0
[M+H-H2O]+ 199.94924 135.8
[M+HCOO]- 261.95018 151.9
[M+CH3COO]- 275.96583 189.0
[M+Na-2H]- 237.92665 142.1
[M]+ 216.95143 144.4
[M]- 216.95253 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.