CID 63109809

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

Structural Information

Molecular Formula
C8H5Cl2NO
SMILES
CC1=C(C(=C(C=C1)Cl)N=C=O)Cl
InChI
InChI=1S/C8H5Cl2NO/c1-5-2-3-6(9)8(7(5)10)11-4-12/h2-3H,1H3
InChIKey
WIDVBPMYHODVCO-UHFFFAOYSA-N
Compound name
1,3-dichloro-2-isocyanato-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.97482 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.98210 136.0
[M+Na]+ 223.96404 148.0
[M-H]- 199.96754 141.2
[M+NH4]+ 219.00864 157.6
[M+K]+ 239.93798 143.0
[M+H-H2O]+ 183.97208 132.3
[M+HCOO]- 245.97302 154.3
[M+CH3COO]- 259.98867 187.3
[M+Na-2H]- 221.94949 142.1
[M]+ 200.97427 140.7
[M]- 200.97537 140.7
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.