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]+ 230.128776 151.2
[M+Na]+ 252.110718 159.0
[M-H]- 228.114224 153.1
[M+NH4]+ 247.155323 164.3
[M+K]+ 268.084658 154.5
[M+H-H2O]+ 212.118760 135.8
[M+HCOO]- 274.119701 165.0
[M+CH3COO]- 288.135351 201.5
[M+Na-2H]- 250.096166 154.0
[M]+ 229.12095142 142.4
[M]- 229.12204858 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