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]+ 322.12988 175.0
[M+Na]+ 344.11182 187.6
[M-H]- 320.11532 178.1
[M+NH4]+ 339.15642 185.5
[M+K]+ 360.08576 179.3
[M+H-H2O]+ 304.11986 158.1
[M+HCOO]- 366.12080 189.8
[M+CH3COO]- 380.13645 184.0
[M+Na-2H]- 342.09727 179.3
[M]+ 321.12205 170.7
[M]- 321.12315 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.