CID 18431363

117098-59-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

167.0138 Da
Monoisotopic Mass

3.5
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

literature stripe

Patent stripe

patents stripe