CID 14666740

62334-11-6

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

52
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 134.7
[M+Na]+ 204.01865 144.1
[M-H]- 180.02215 139.8
[M+NH4]+ 199.06325 156.2
[M+K]+ 219.99259 140.3
[M+H-H2O]+ 164.02669 129.5
[M+HCOO]- 226.02763 157.9
[M+CH3COO]- 240.04328 183.3
[M+Na-2H]- 202.00410 142.5
[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

patents stripe