CID 3088068

Fr76659

Structural Information

Molecular Formula
C23H21N5O4
SMILES
CN1CCN(CC1)C(=O)C2=CN=C(N=C2C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C23H21N5O4/c1-26-11-13-27(14-12-26)23(30)19-15-24-22(17-5-3-2-4-6-17)25-20(19)21(29)16-7-9-18(10-8-16)28(31)32/h2-10,15H,11-14H2,1H3
InChIKey
XOKSOPBWRYXLAO-UHFFFAOYSA-N
Compound name
[5-(4-methylpiperazine-1-carbonyl)-2-phenylpyrimidin-4-yl]-(4-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

431.15936 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.16664 198.0
[M+Na]+ 454.14858 213.1
[M+NH4]+ 449.19318 202.5
[M+K]+ 470.12252 209.3
[M-H]- 430.15208 204.3
[M+Na-2H]- 452.13403 207.3
[M]+ 431.15881 201.6
[M]- 431.15991 201.6
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