CID 3151307

510760-97-1

Structural Information

Molecular Formula
C17H17N5O3
SMILES
C1CC(OC1)CN2C3=C(C=C(C2=N)C(=O)N)C(=O)N4C=CC=CC4=N3
InChI
InChI=1S/C17H17N5O3/c18-14-11(15(19)23)8-12-16(22(14)9-10-4-3-7-25-10)20-13-5-1-2-6-21(13)17(12)24/h1-2,5-6,8,10,18H,3-4,7,9H2,(H2,19,23)
InChIKey
QSOWJENQBBASHJ-UHFFFAOYSA-N
Compound name
6-imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

339.13315 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14043 177.6
[M+Na]+ 362.12237 187.4
[M-H]- 338.12587 183.4
[M+NH4]+ 357.16697 188.6
[M+K]+ 378.09631 182.4
[M+H-H2O]+ 322.13041 167.7
[M+HCOO]- 384.13135 196.1
[M+CH3COO]- 398.14700 188.0
[M+Na-2H]- 360.10782 182.1
[M]+ 339.13260 178.0
[M]- 339.13370 178.0
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

No patent data available for this compound.