CID 9120713

3,4-dihydro-2h-1,5-benzodioxepine-7,8-diamine

Structural Information

Molecular Formula
C9H12N2O2
SMILES
C1COC2=C(C=C(C(=C2)N)N)OC1
InChI
InChI=1S/C9H12N2O2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5H,1-3,10-11H2
InChIKey
ZMBKYNMKAVVHDM-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,5-benzodioxepine-7,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

180.08987 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 134.7
[M+Na]+ 203.07909 140.2
[M-H]- 179.08259 140.9
[M+NH4]+ 198.12369 151.2
[M+K]+ 219.05303 144.7
[M+H-H2O]+ 163.08713 129.2
[M+HCOO]- 225.08807 155.0
[M+CH3COO]- 239.10372 147.3
[M+Na-2H]- 201.06454 142.6
[M]+ 180.08932 129.2
[M]- 180.09042 129.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe