CID 3121904

303061-01-0

Structural Information

Molecular Formula
C24H20BrN3O4
SMILES
CC1(N2C(CC(=N2)C3=CC=C(C=C3)OC)C4=C(O1)C=CC(=C4)Br)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C24H20BrN3O4/c1-24(16-5-8-18(9-6-16)28(29)30)27-22(20-13-17(25)7-12-23(20)32-24)14-21(26-27)15-3-10-19(31-2)11-4-15/h3-13,22H,14H2,1-2H3
InChIKey
NYAKAOJNXFAKHP-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-methoxyphenyl)-5-methyl-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

493.06372 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.07100 213.5
[M+Na]+ 516.05294 222.4
[M-H]- 492.05644 225.2
[M+NH4]+ 511.09754 224.8
[M+K]+ 532.02688 208.2
[M+H-H2O]+ 476.06098 213.2
[M+HCOO]- 538.06192 227.8
[M+CH3COO]- 552.07757 228.8
[M+Na-2H]- 514.03839 218.8
[M]+ 493.06317 233.0
[M]- 493.06427 233.0
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.