CID 16077104

4-[5-(4-fluorobenzoyl)-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-n-(2-thienylmethyl)benzamide

Structural Information

Molecular Formula
C29H22FN3O3S
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=C(C=C4)C(=O)NCC5=CC=CS5)C(=O)C6=CC=C(C=C6)F
InChI
InChI=1S/C29H22FN3O3S/c30-21-13-11-19(12-14-21)27(34)29-33-25(23-5-1-2-6-26(23)36-29)16-24(32-33)18-7-9-20(10-8-18)28(35)31-17-22-4-3-15-37-22/h1-15,25,29H,16-17H2,(H,31,35)
InChIKey
UFOFZLDLTJXPTJ-UHFFFAOYSA-N
Compound name
4-[5-(4-fluorobenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-N-(thiophen-2-ylmethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.1366 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.14388 218.9
[M+Na]+ 534.12582 225.6
[M-H]- 510.12932 230.4
[M+NH4]+ 529.17042 226.2
[M+K]+ 550.09976 219.7
[M+H-H2O]+ 494.13386 209.0
[M+HCOO]- 556.13480 229.9
[M+CH3COO]- 570.15045 226.2
[M+Na-2H]- 532.11127 215.2
[M]+ 511.13605 220.6
[M]- 511.13715 220.6
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.