CID 3372379

4-chlorobenzyl isocyanate

Structural Information

Molecular Formula
C8H6ClNO
SMILES
C1=CC(=CC=C1CN=C=O)Cl
InChI
InChI=1S/C8H6ClNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey
OAXSVEFCBLZGCA-UHFFFAOYSA-N
Compound name
1-chloro-4-(isocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

531
Patents

167.0138 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02108 130.3
[M+Na]+ 190.00302 144.7
[M+NH4]+ 185.04762 139.8
[M+K]+ 205.97696 136.6
[M-H]- 166.00652 133.6
[M+Na-2H]- 187.98847 139.0
[M]+ 167.01325 133.6
[M]- 167.01435 133.6
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

patents stripe