CID 3740458

304867-97-8

Structural Information

Molecular Formula
C21H19N5O5
SMILES
COC1=C(C=C(C=C1)C2C(=C(OC3=C2C(=O)CCC3)N)C#N)CN4C=C(C=N4)[N+](=O)[O-]
InChI
InChI=1S/C21H19N5O5/c1-30-17-6-5-12(7-13(17)10-25-11-14(9-24-25)26(28)29)19-15(8-22)21(23)31-18-4-2-3-16(27)20(18)19/h5-7,9,11,19H,2-4,10,23H2,1H3
InChIKey
MOUIBJBYHBPEQG-UHFFFAOYSA-N
Compound name
2-amino-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

421.1386 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.14588 203.1
[M+Na]+ 444.12782 210.5
[M-H]- 420.13132 208.3
[M+NH4]+ 439.17242 208.5
[M+K]+ 460.10176 200.5
[M+H-H2O]+ 404.13586 189.7
[M+HCOO]- 466.13680 216.6
[M+CH3COO]- 480.15245 232.0
[M+Na-2H]- 442.11327 203.8
[M]+ 421.13805 195.8
[M]- 421.13915 195.8
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.