CID 94460

3,5-dichlorophenyl isocyanate

Structural Information

Molecular Formula
C7H3Cl2NO
SMILES
C1=C(C=C(C=C1Cl)Cl)N=C=O
InChI
InChI=1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
InChIKey
XEFUJGURFLOFAN-UHFFFAOYSA-N
Compound name
1,3-dichloro-5-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2533
Patents

186.95917 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.96645 131.9
[M+Na]+ 209.94839 143.3
[M-H]- 185.95189 136.9
[M+NH4]+ 204.99299 153.7
[M+K]+ 225.92233 138.6
[M+H-H2O]+ 169.95643 128.1
[M+HCOO]- 231.95737 150.4
[M+CH3COO]- 245.97302 183.2
[M+Na-2H]- 207.93384 139.2
[M]+ 186.95862 135.9
[M]- 186.95972 135.9
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.