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]+ 340.140426 177.6
[M+Na]+ 362.122368 187.4
[M-H]- 338.125874 183.4
[M+NH4]+ 357.166973 188.6
[M+K]+ 378.096308 182.4
[M+H-H2O]+ 322.130410 167.7
[M+HCOO]- 384.131351 196.1
[M+CH3COO]- 398.147001 188.0
[M+Na-2H]- 360.107816 182.1
[M]+ 339.13260142 178.0
[M]- 339.13369858 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.