CID 3333136

303060-60-8

Structural Information

Molecular Formula
C27H20ClN3O3
SMILES
CC1(N2C(CC(=N2)C3=CC4=CC=CC=C4C=C3)C5=C(O1)C=CC(=C5)Cl)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C27H20ClN3O3/c1-27(20-8-11-22(12-9-20)31(32)33)30-25(23-15-21(28)10-13-26(23)34-27)16-24(29-30)19-7-6-17-4-2-3-5-18(17)14-19/h2-15,25H,16H2,1H3
InChIKey
ZWDCVCPCVGQKMC-UHFFFAOYSA-N
Compound name
9-chloro-5-methyl-2-naphthalen-2-yl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.11932 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.12660 213.9
[M+Na]+ 492.10854 221.1
[M-H]- 468.11204 223.4
[M+NH4]+ 487.15314 223.2
[M+K]+ 508.08248 210.2
[M+H-H2O]+ 452.11658 205.1
[M+HCOO]- 514.11752 223.7
[M+CH3COO]- 528.13317 230.0
[M+Na-2H]- 490.09399 218.4
[M]+ 469.11877 214.7
[M]- 469.11987 214.7
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.