CID 16071203

4-(morpholine-4-carbonyl)benzonitrile

Structural Information

Molecular Formula
C12H12N2O2
SMILES
C1COCCN1C(=O)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C12H12N2O2/c13-9-10-1-3-11(4-2-10)12(15)14-5-7-16-8-6-14/h1-4H,5-8H2
InChIKey
YAKOUCKNNNLXIH-UHFFFAOYSA-N
Compound name
4-(morpholine-4-carbonyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

216.08987 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.097146 146.3
[M+Na]+ 239.079088 154.2
[M-H]- 215.082594 150.2
[M+NH4]+ 234.123693 159.9
[M+K]+ 255.053028 151.2
[M+H-H2O]+ 199.087130 131.7
[M+HCOO]- 261.088071 161.2
[M+CH3COO]- 275.103721 197.2
[M+Na-2H]- 237.064536 151.0
[M]+ 216.08932142 138.4
[M]- 216.09041858 138.4
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