CID 11744991

2-[4-(chloromethyl)phenyl]acetonitrile

Structural Information

Molecular Formula
C9H8ClN
SMILES
C1=CC(=CC=C1CC#N)CCl
InChI
InChI=1S/C9H8ClN/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4H,5,7H2
InChIKey
DKPMIKUVUZZAIL-UHFFFAOYSA-N
Compound name
2-[4-(chloromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

165.03453 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04181 132.9
[M+Na]+ 188.02375 144.4
[M-H]- 164.02725 136.3
[M+NH4]+ 183.06835 152.6
[M+K]+ 203.99769 139.2
[M+H-H2O]+ 148.03179 122.0
[M+HCOO]- 210.03273 149.8
[M+CH3COO]- 224.04838 190.2
[M+Na-2H]- 186.00920 139.6
[M]+ 165.03398 130.0
[M]- 165.03508 130.0
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