CID 3121935

303060-84-6

Structural Information

Molecular Formula
C21H18N2O2S
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C5=CC=CS5
InChI
InChI=1S/C21H18N2O2S/c1-24-15-10-8-14(9-11-15)17-13-18-16-5-2-3-6-19(16)25-21(23(18)22-17)20-7-4-12-26-20/h2-12,18,21H,13H2,1H3
InChIKey
XFYUSPHRMLRBRL-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

362.1089 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.11618 183.2
[M+Na]+ 385.09812 193.4
[M-H]- 361.10162 193.7
[M+NH4]+ 380.14272 198.3
[M+K]+ 401.07206 188.7
[M+H-H2O]+ 345.10616 175.8
[M+HCOO]- 407.10710 197.6
[M+CH3COO]- 421.12275 194.5
[M+Na-2H]- 383.08357 182.9
[M]+ 362.10835 187.3
[M]- 362.10945 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.