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]+ 232.108046 147.0
[M+Na]+ 254.089988 155.8
[M-H]- 230.093494 148.8
[M+NH4]+ 249.134593 162.1
[M+K]+ 270.063928 153.1
[M+H-H2O]+ 214.098030 138.5
[M+HCOO]- 276.098971 159.4
[M+CH3COO]- 290.114621 158.2
[M+Na-2H]- 252.075436 155.2
[M]+ 231.10022142 145.2
[M]- 231.10131858 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.