CID 55302787

3-(chloromethyl)-4-methylbenzonitrile

Structural Information

Molecular Formula
C9H8ClN
SMILES
CC1=C(C=C(C=C1)C#N)CCl
InChI
InChI=1S/C9H8ClN/c1-7-2-3-8(6-11)4-9(7)5-10/h2-4H,5H2,1H3
InChIKey
MTQQNBFEIVZUIB-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-4-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.03453 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.041806 132.3
[M+Na]+ 188.023748 144.7
[M-H]- 164.027254 136.2
[M+NH4]+ 183.068353 152.4
[M+K]+ 203.997688 139.6
[M+H-H2O]+ 148.031790 121.8
[M+HCOO]- 210.032731 149.3
[M+CH3COO]- 224.048381 191.2
[M+Na-2H]- 186.009196 138.5
[M]+ 165.03398142 129.8
[M]- 165.03507858 129.8
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

No patent data available for this compound.