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]+ 201.982096 136.0
[M+Na]+ 223.964038 148.0
[M-H]- 199.967544 141.2
[M+NH4]+ 219.008643 157.6
[M+K]+ 239.937978 143.0
[M+H-H2O]+ 183.972080 132.3
[M+HCOO]- 245.973021 154.3
[M+CH3COO]- 259.988671 187.3
[M+Na-2H]- 221.949486 142.1
[M]+ 200.97427142 140.7
[M]- 200.97536858 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.