CID 18387477

7-nitro-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

194.06914 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.076416 136.6
[M+Na]+ 217.058358 141.1
[M-H]- 193.061864 140.1
[M+NH4]+ 212.102963 151.7
[M+K]+ 233.032298 140.3
[M+H-H2O]+ 177.066400 134.8
[M+HCOO]- 239.067341 155.3
[M+CH3COO]- 253.082991 176.2
[M+Na-2H]- 215.043806 146.3
[M]+ 194.06859142 129.6
[M]- 194.06968858 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