CID 42603186

1148115-99-4

Structural Information

Molecular Formula
C13H17N5O
SMILES
CNC1CN(C1)C2=NC(=NC3=C2OC4=C3CCC4)N
InChI
InChI=1S/C13H17N5O/c1-15-7-5-18(6-7)12-11-10(16-13(14)17-12)8-3-2-4-9(8)19-11/h7,15H,2-6H2,1H3,(H2,14,16,17)
InChIKey
WUSKTVHULHXVSO-UHFFFAOYSA-N
Compound name
9-[3-(methylamino)azetidin-1-yl]-7-oxa-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

259.1433 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.15058 154.5
[M+Na]+ 282.13252 162.3
[M-H]- 258.13602 160.1
[M+NH4]+ 277.17712 164.9
[M+K]+ 298.10646 162.5
[M+H-H2O]+ 242.14056 141.3
[M+HCOO]- 304.14150 173.8
[M+CH3COO]- 318.15715 166.0
[M+Na-2H]- 280.11797 158.1
[M]+ 259.14275 163.6
[M]- 259.14385 163.6
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

patents stripe