CID 3151306

380389-92-4

Structural Information

Molecular Formula
C17H15N5O2
SMILES
C1CC(OC1)CN2C3=C(C=C(C2=N)C#N)C(=O)N4C=CC=CC4=N3
InChI
InChI=1S/C17H15N5O2/c18-9-11-8-13-16(20-14-5-1-2-6-21(14)17(13)23)22(15(11)19)10-12-4-3-7-24-12/h1-2,5-6,8,12,19H,3-4,7,10H2
InChIKey
SYCJWAPVTDOAAJ-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-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

321.1226 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.129876 175.0
[M+Na]+ 344.111818 187.6
[M-H]- 320.115324 178.1
[M+NH4]+ 339.156423 185.5
[M+K]+ 360.085758 179.3
[M+H-H2O]+ 304.119860 158.1
[M+HCOO]- 366.120801 189.8
[M+CH3COO]- 380.136451 184.0
[M+Na-2H]- 342.097266 179.3
[M]+ 321.12205142 170.7
[M]- 321.12314858 170.7
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.