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

10
Patents

210.06406 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.071336 140.5
[M+Na]+ 233.053278 145.2
[M-H]- 209.056784 147.0
[M+NH4]+ 228.097883 155.3
[M+K]+ 249.027218 146.7
[M+H-H2O]+ 193.061320 139.2
[M+HCOO]- 255.062261 161.4
[M+CH3COO]- 269.077911 183.5
[M+Na-2H]- 231.038726 150.1
[M]+ 210.06351142 135.5
[M]- 210.06460858 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