CID 136235596

3-aminodemethyl(oxy)aaptamine

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

2
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

literature stripe

Patent stripe

patents stripe