CID 4351905

1-(4-nitrophenyl)cyclopentane-1-carbonitrile

Structural Information

Molecular Formula
C12H12N2O2
SMILES
C1CCC(C1)(C#N)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H12N2O2/c13-9-12(7-1-2-8-12)10-3-5-11(6-4-10)14(15)16/h3-6H,1-2,7-8H2
InChIKey
ANLABNUUYWRCRP-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)cyclopentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

750
Patents

216.08987 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.097146 155.6
[M+Na]+ 239.079088 164.3
[M-H]- 215.082594 160.9
[M+NH4]+ 234.123693 174.3
[M+K]+ 255.053028 155.3
[M+H-H2O]+ 199.087130 146.9
[M+HCOO]- 261.088071 175.7
[M+CH3COO]- 275.103721 192.3
[M+Na-2H]- 237.064536 160.5
[M]+ 216.08932142 146.6
[M]- 216.09041858 146.6
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