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]+ 326.113536 175.3
[M+Na]+ 348.095478 180.7
[M-H]- 324.098984 181.7
[M+NH4]+ 343.140083 188.1
[M+K]+ 364.069418 176.2
[M+H-H2O]+ 308.103520 170.7
[M+HCOO]- 370.104461 190.6
[M+CH3COO]- 384.120111 199.1
[M+Na-2H]- 346.080926 182.1
[M]+ 325.10571142 168.6
[M]- 325.10680858 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.