CID 16041424

Enmd-2076

Structural Information

Molecular Formula
C21H25N7
SMILES
CC1=CC(=NN1)NC2=CC(=NC(=N2)/C=C/C3=CC=CC=C3)N4CCN(CC4)C
InChI
InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
InChIKey
BLQYVHBZHAISJM-CMDGGOBGSA-N
Compound name
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

41
References

618
Patents

375.21713 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.22441 194.8
[M+Na]+ 398.20635 200.5
[M-H]- 374.20985 197.9
[M+NH4]+ 393.25095 198.6
[M+K]+ 414.18029 191.0
[M+H-H2O]+ 358.21439 180.7
[M+HCOO]- 420.21533 207.2
[M+CH3COO]- 434.23098 200.9
[M+Na-2H]- 396.19180 195.1
[M]+ 375.21658 188.9
[M]- 375.21768 188.9
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