CID 212325

Brn 0577094

Structural Information

Molecular Formula
C17H15N3O4
SMILES
C1COC2(N1CC(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C17H15N3O4/c21-16-11-19-8-9-24-17(19,12-4-2-1-3-5-12)14-10-13(20(22)23)6-7-15(14)18-16/h1-7,10H,8-9,11H2,(H,18,21)
InChIKey
KGGOWQMSGRLLMV-UHFFFAOYSA-N
Compound name
10-nitro-11b-phenyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.10626 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11354 175.3
[M+Na]+ 348.09548 180.7
[M-H]- 324.09898 181.7
[M+NH4]+ 343.14008 188.1
[M+K]+ 364.06942 176.2
[M+H-H2O]+ 308.10352 170.7
[M+HCOO]- 370.10446 190.6
[M+CH3COO]- 384.12011 199.1
[M+Na-2H]- 346.08093 182.1
[M]+ 325.10571 168.6
[M]- 325.10681 168.6
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.