CID 2733368

1,2-dichloro-4-(isocyanatomethyl)benzene

Structural Information

Molecular Formula
C8H5Cl2NO
SMILES
C1=CC(=C(C=C1CN=C=O)Cl)Cl
InChI
InChI=1S/C8H5Cl2NO/c9-7-2-1-6(3-8(7)10)4-11-5-12/h1-3H,4H2
InChIKey
WLNAHQZFPSSVTP-UHFFFAOYSA-N
Compound name
1,2-dichloro-4-(isocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

352
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 136.6
[M+Na]+ 223.964038 147.6
[M-H]- 199.967544 141.4
[M+NH4]+ 219.008643 157.8
[M+K]+ 239.937978 142.6
[M+H-H2O]+ 183.972080 132.6
[M+HCOO]- 245.973021 154.8
[M+CH3COO]- 259.988671 186.2
[M+Na-2H]- 221.949486 143.3
[M]+ 200.97427142 140.9
[M]- 200.97536858 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe