CID 102762

Einecs 218-569-0

Structural Information

Molecular Formula
C9H8ClN
SMILES
CC(C#N)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C9H8ClN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChIKey
GIZHRKQXPROIGC-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

165.03453 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04181 133.9
[M+Na]+ 188.02375 145.2
[M-H]- 164.02725 137.4
[M+NH4]+ 183.06835 153.5
[M+K]+ 203.99769 140.4
[M+H-H2O]+ 148.03179 123.1
[M+HCOO]- 210.03273 149.9
[M+CH3COO]- 224.04838 191.0
[M+Na-2H]- 186.00920 139.4
[M]+ 165.03398 130.4
[M]- 165.03508 130.4
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