CID 5930201

Nsc212143

Structural Information

Molecular Formula
C22H23N5O2
SMILES
C1=CC=C(C=C1)CCCCC2=C(N=C(N=C2N)N)/C=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H23N5O2/c23-21-19(9-5-4-8-16-6-2-1-3-7-16)20(25-22(24)26-21)15-12-17-10-13-18(14-11-17)27(28)29/h1-3,6-7,10-15H,4-5,8-9H2,(H4,23,24,25,26)/b15-12+
InChIKey
FHQIBAKBLAPNEL-NTCAYCPXSA-N
Compound name
6-[(E)-2-(4-nitrophenyl)ethenyl]-5-(4-phenylbutyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.18518 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19246 194.6
[M+Na]+ 412.17440 199.0
[M-H]- 388.17790 200.4
[M+NH4]+ 407.21900 200.9
[M+K]+ 428.14834 187.2
[M+H-H2O]+ 372.18244 187.1
[M+HCOO]- 434.18338 216.6
[M+CH3COO]- 448.19903 220.4
[M+Na-2H]- 410.15985 199.1
[M]+ 389.18463 190.7
[M]- 389.18573 190.7
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

No patent data available for this compound.