CID 119031154

2-(4-chlorophenyl)-5-methoxypentanenitrile

Structural Information

Molecular Formula
C12H14ClNO
SMILES
COCCCC(C#N)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H14ClNO/c1-15-8-2-3-11(9-14)10-4-6-12(13)7-5-10/h4-7,11H,2-3,8H2,1H3
InChIKey
HGRDTAKFSNMXMY-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-methoxypentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.07639 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.08367 148.3
[M+Na]+ 246.06561 158.4
[M-H]- 222.06911 151.4
[M+NH4]+ 241.11021 165.9
[M+K]+ 262.03955 153.4
[M+H-H2O]+ 206.07365 136.8
[M+HCOO]- 268.07459 163.7
[M+CH3COO]- 282.09024 200.8
[M+Na-2H]- 244.05106 152.4
[M]+ 223.07584 147.1
[M]- 223.07694 147.1
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.