CID 369501

Nsc641279

Structural Information

Molecular Formula
C17H19N3O6
SMILES
CN1C(CC(=N1)C2=CC(=C(C(=C2)OC)OC)OC)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C17H19N3O6/c1-19-12(13-5-6-16(26-13)20(21)22)9-11(18-19)10-7-14(23-2)17(25-4)15(8-10)24-3/h5-8,12H,9H2,1-4H3
InChIKey
UYHSZQLQNVHIOV-UHFFFAOYSA-N
Compound name
2-methyl-3-(5-nitrofuran-2-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.12738 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13466 182.3
[M+Na]+ 384.11660 189.9
[M-H]- 360.12010 191.8
[M+NH4]+ 379.16120 193.7
[M+K]+ 400.09054 184.9
[M+H-H2O]+ 344.12464 178.3
[M+HCOO]- 406.12558 205.0
[M+CH3COO]- 420.14123 209.7
[M+Na-2H]- 382.10205 184.3
[M]+ 361.12683 187.7
[M]- 361.12793 187.7
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

No patent data available for this compound.