CID 3121962

332062-62-1

Structural Information

Molecular Formula
C20H15N3O3S
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=CS4)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C20H15N3O3S/c24-23(25)14-6-3-5-13(11-14)20-22-17(15-7-1-2-8-18(15)26-20)12-16(21-22)19-9-4-10-27-19/h1-11,17,20H,12H2
InChIKey
NGVFUOMJXADYRE-UHFFFAOYSA-N
Compound name
5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.0834 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09068 184.4
[M+Na]+ 400.07262 191.7
[M-H]- 376.07612 194.8
[M+NH4]+ 395.11722 197.1
[M+K]+ 416.04656 183.2
[M+H-H2O]+ 360.08066 180.8
[M+HCOO]- 422.08160 199.3
[M+CH3COO]- 436.09725 209.7
[M+Na-2H]- 398.05807 187.4
[M]+ 377.08285 184.6
[M]- 377.08395 184.6
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.