CID 12394724

55121-08-9

Structural Information

Molecular Formula
C9H8ClNO
SMILES
C1=CC(=CC=C1CCN=C=O)Cl
InChI
InChI=1S/C9H8ClNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2
InChIKey
UFGOQTFPJKUOBH-UHFFFAOYSA-N
Compound name
1-chloro-4-(2-isocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

181.02943 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.036706 134.7
[M+Na]+ 204.018648 144.1
[M-H]- 180.022154 139.8
[M+NH4]+ 199.063253 156.2
[M+K]+ 219.992588 140.3
[M+H-H2O]+ 164.026690 129.5
[M+HCOO]- 226.027631 157.9
[M+CH3COO]- 240.043281 183.3
[M+Na-2H]- 202.004096 142.5
[M]+ 181.02888142 138.1
[M]- 181.02997858 138.1
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