CID 4252033

8-nitro-3,4-dihydro-2h-1,5-benzodioxepin-7-amine

Structural Information

Molecular Formula
C9H10N2O4
SMILES
C1COC2=C(C=C(C(=C2)N)[N+](=O)[O-])OC1
InChI
InChI=1S/C9H10N2O4/c10-6-4-8-9(5-7(6)11(12)13)15-3-1-2-14-8/h4-5H,1-3,10H2
InChIKey
AFALZDMHQHIVNC-UHFFFAOYSA-N
Compound name
7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

210.06406 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07134 140.5
[M+Na]+ 233.05328 145.2
[M-H]- 209.05678 147.0
[M+NH4]+ 228.09788 155.3
[M+K]+ 249.02722 146.7
[M+H-H2O]+ 193.06132 139.2
[M+HCOO]- 255.06226 161.4
[M+CH3COO]- 269.07791 183.5
[M+Na-2H]- 231.03873 150.1
[M]+ 210.06351 135.5
[M]- 210.06461 135.5
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