CID 135414585

1177287-65-8

Structural Information

Molecular Formula
C13H16N4O
SMILES
C1CN(CCN1)CC2=NC3=CC=CC=C3C(=O)N2
InChI
InChI=1S/C13H16N4O/c18-13-10-3-1-2-4-11(10)15-12(16-13)9-17-7-5-14-6-8-17/h1-4,14H,5-9H2,(H,15,16,18)
InChIKey
XNFJHMZAAZCLKJ-UHFFFAOYSA-N
Compound name
2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

7
Patents

244.13242 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.13970 158.0
[M+Na]+ 267.12164 164.6
[M-H]- 243.12514 156.6
[M+NH4]+ 262.16624 169.0
[M+K]+ 283.09558 157.9
[M+H-H2O]+ 227.12968 147.7
[M+HCOO]- 289.13062 169.9
[M+CH3COO]- 303.14627 166.6
[M+Na-2H]- 265.10709 164.2
[M]+ 244.13187 150.9
[M]- 244.13297 150.9
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