CID 25117742

8-nitro-2,3,4,5-tetrahydro-1,4-benzoxazepine

Structural Information

Molecular Formula
C9H10N2O3
SMILES
C1COC2=C(CN1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O3/c12-11(13)8-2-1-7-6-10-3-4-14-9(7)5-8/h1-2,5,10H,3-4,6H2
InChIKey
BZBLNIGJHJCHEF-UHFFFAOYSA-N
Compound name
8-nitro-2,3,4,5-tetrahydro-1,4-benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

194.06914 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.07642 136.6
[M+Na]+ 217.05836 141.1
[M-H]- 193.06186 140.1
[M+NH4]+ 212.10296 151.7
[M+K]+ 233.03230 140.3
[M+H-H2O]+ 177.06640 134.8
[M+HCOO]- 239.06734 155.3
[M+CH3COO]- 253.08299 176.2
[M+Na-2H]- 215.04381 146.3
[M]+ 194.06859 129.6
[M]- 194.06969 129.6
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

patents stripe