CID 167717540

1-[6-(2,2-difluoroethyl)-10,13-dioxa-4,6-diazatricyclo[7.4.0.0,3,7]trideca-1(9),2,4,7-tetraen-5-yl]methanamine dihydrochloride

Structural Information

Molecular Formula
C12H13F2N3O2
SMILES
C1COC2=C(O1)C=C3C(=C2)N(C(=N3)CN)CC(F)F
InChI
InChI=1S/C12H13F2N3O2/c13-11(14)6-17-8-4-10-9(18-1-2-19-10)3-7(8)16-12(17)5-15/h3-4,11H,1-2,5-6,15H2
InChIKey
XFYHXGJDFWMVAJ-UHFFFAOYSA-N
Compound name
[3-(2,2-difluoroethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0976 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.10488 157.7
[M+Na]+ 292.08682 167.4
[M-H]- 268.09032 158.9
[M+NH4]+ 287.13142 172.3
[M+K]+ 308.06076 165.2
[M+H-H2O]+ 252.09486 148.3
[M+HCOO]- 314.09580 173.3
[M+CH3COO]- 328.11145 169.0
[M+Na-2H]- 290.07227 162.6
[M]+ 269.09705 157.4
[M]- 269.09815 157.4
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

No patent data available for this compound.