CID 136235596

Chembl2337110

Structural Information

Molecular Formula
C12H9N3O2
SMILES
COC1=C(C2=C3C(=C1)C=CN=C3C(=N)C=N2)O
InChI
InChI=1S/C12H9N3O2/c1-17-8-4-6-2-3-14-10-7(13)5-15-11(9(6)10)12(8)16/h2-5,13,16H,1H3
InChIKey
VCSIWRADZMVVNY-UHFFFAOYSA-N
Compound name
4-imino-11-methoxy-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),2,5,7,9,11-hexaen-12-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

227.06947 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07675 148.3
[M+Na]+ 250.05869 158.7
[M-H]- 226.06219 149.8
[M+NH4]+ 245.10329 165.5
[M+K]+ 266.03263 154.1
[M+H-H2O]+ 210.06673 140.5
[M+HCOO]- 272.06767 167.5
[M+CH3COO]- 286.08332 160.5
[M+Na-2H]- 248.04414 157.9
[M]+ 227.06892 149.5
[M]- 227.07002 149.5
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

No patent data available for this compound.