CID 84626579

4,7-dioxa-11,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1,3(8),9,16-tetraene dihydrochloride

Structural Information

Molecular Formula
C12H13N3O2
SMILES
C1CN2C(=NC3=CC4=C(C=C32)OCCO4)CN1
InChI
InChI=1S/C12H13N3O2/c1-2-15-9-6-11-10(16-3-4-17-11)5-8(9)14-12(15)7-13-1/h5-6,13H,1-4,7H2
InChIKey
SRROOFGRVFMVGY-UHFFFAOYSA-N
Compound name
4,7-dioxa-11,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,16-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 147.0
[M+Na]+ 254.08999 155.8
[M-H]- 230.09349 148.8
[M+NH4]+ 249.13459 162.1
[M+K]+ 270.06393 153.1
[M+H-H2O]+ 214.09803 138.5
[M+HCOO]- 276.09897 159.4
[M+CH3COO]- 290.11462 158.2
[M+Na-2H]- 252.07544 155.2
[M]+ 231.10022 145.2
[M]- 231.10132 145.2
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.