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

57
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

No literature data available for this compound.

Patent stripe

patents stripe