CID 4248922

332062-69-8

Structural Information

Molecular Formula
C21H16ClN3O3S
SMILES
CC1(N2C(CC(=N2)C3=CC=CS3)C4=C(O1)C=CC(=C4)Cl)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C21H16ClN3O3S/c1-21(13-4-7-15(8-5-13)25(26)27)24-18(12-17(23-24)20-3-2-10-29-20)16-11-14(22)6-9-19(16)28-21/h2-11,18H,12H2,1H3
InChIKey
YEKGZQDEYZKFOY-UHFFFAOYSA-N
Compound name
9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.0601 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.06738 198.3
[M+Na]+ 448.04932 207.0
[M-H]- 424.05282 208.5
[M+NH4]+ 443.09392 212.0
[M+K]+ 464.02326 197.8
[M+H-H2O]+ 408.05736 195.0
[M+HCOO]- 470.05830 208.0
[M+CH3COO]- 484.07395 216.6
[M+Na-2H]- 446.03477 200.6
[M]+ 425.05955 201.6
[M]- 425.06065 201.6
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.