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

27
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 201.7
[M+Na]+ 454.14858 204.1
[M-H]- 430.15208 208.1
[M+NH4]+ 449.19318 202.9
[M+K]+ 470.12252 194.2
[M+H-H2O]+ 414.15662 191.7
[M+HCOO]- 476.15756 214.8
[M+CH3COO]- 490.17321 222.6
[M+Na-2H]- 452.13403 204.6
[M]+ 431.15881 195.7
[M]- 431.15991 195.7
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