CID 14666740

3-chlorophenethyl isocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

181.02943 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03671 134.9
[M+Na]+ 204.01865 149.0
[M+NH4]+ 199.06325 144.2
[M+K]+ 219.99259 140.7
[M-H]- 180.02215 138.2
[M+Na-2H]- 202.00410 143.3
[M]+ 181.02888 138.1
[M]- 181.02998 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

literature stripe

Patent stripe

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