CID 3462650

2-(chloromethyl)phenyl isocyanate

Structural Information

Molecular Formula
C8H6ClNO
SMILES
C1=CC=C(C(=C1)CCl)N=C=O
InChI
InChI=1S/C8H6ClNO/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H,5H2
InChIKey
XTYOTPBIDRGAML-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-2-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

174
Patents

167.0138 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02108 130.0
[M+Na]+ 190.00302 139.8
[M-H]- 166.00652 135.3
[M+NH4]+ 185.04762 152.0
[M+K]+ 205.97696 136.3
[M+H-H2O]+ 150.01106 125.1
[M+HCOO]- 212.01200 153.5
[M+CH3COO]- 226.02765 180.3
[M+Na-2H]- 187.98847 138.4
[M]+ 167.01325 133.0
[M]- 167.01435 133.0
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