CID 2757781

1-chloro-2-(2-isocyanoethyl)benzene

Structural Information

Molecular Formula
C9H8ClN
SMILES
[C-]#[N+]CCC1=CC=CC=C1Cl
InChI
InChI=1S/C9H8ClN/c1-11-7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2
InChIKey
FLVWLQVWNITMNM-UHFFFAOYSA-N
Compound name
1-chloro-2-(2-isocyanoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

165.03453 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.041806 139.1
[M+Na]+ 188.023748 149.7
[M-H]- 164.027254 140.9
[M+NH4]+ 183.068353 157.7
[M+K]+ 203.997688 139.8
[M+H-H2O]+ 148.031790 132.8
[M+HCOO]- 210.032731 154.9
[M+CH3COO]- 224.048381 181.9
[M+Na-2H]- 186.009196 145.8
[M]+ 165.03398142 132.8
[M]- 165.03507858 132.8
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