CID 2757408

3-chlorobenzylisocyanide

Structural Information

Molecular Formula
C8H6ClN
SMILES
[C-]#[N+]CC1=CC(=CC=C1)Cl
InChI
InChI=1S/C8H6ClN/c1-10-6-7-3-2-4-8(9)5-7/h2-5H,6H2
InChIKey
DCNIQWCLKSMOFS-UHFFFAOYSA-N
Compound name
1-chloro-3-(isocyanomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

151.01888 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.026156 134.8
[M+Na]+ 174.008098 145.9
[M-H]- 150.011604 136.8
[M+NH4]+ 169.052703 154.0
[M+K]+ 189.982038 136.3
[M+H-H2O]+ 134.016140 128.8
[M+HCOO]- 196.017081 151.0
[M+CH3COO]- 210.032731 179.2
[M+Na-2H]- 171.993546 142.1
[M]+ 151.01833142 128.3
[M]- 151.01942858 128.3
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