CID 2422502

4-(4-methylpiperazine-1-carbonyl)benzonitrile

Structural Information

Molecular Formula
C13H15N3O
SMILES
CN1CCN(CC1)C(=O)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C13H15N3O/c1-15-6-8-16(9-7-15)13(17)12-4-2-11(10-14)3-5-12/h2-5H,6-9H2,1H3
InChIKey
LROHRAWHVXIYAH-UHFFFAOYSA-N
Compound name
4-(4-methylpiperazine-1-carbonyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

229.1215 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.12878 151.2
[M+Na]+ 252.11072 159.0
[M-H]- 228.11422 153.1
[M+NH4]+ 247.15532 164.3
[M+K]+ 268.08466 154.5
[M+H-H2O]+ 212.11876 135.8
[M+HCOO]- 274.11970 165.0
[M+CH3COO]- 288.13535 201.5
[M+Na-2H]- 250.09617 154.0
[M]+ 229.12095 142.4
[M]- 229.12205 142.4
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