CID 1077308

510760-52-8

Structural Information

Molecular Formula
C20H17N5O2
SMILES
C1=CC=C(C=C1)CCN2C3=C(C=C(C2=N)C(=O)N)C(=O)N4C=CC=CC4=N3
InChI
InChI=1S/C20H17N5O2/c21-17-14(18(22)26)12-15-19(23-16-8-4-5-10-24(16)20(15)27)25(17)11-9-13-6-2-1-3-7-13/h1-8,10,12,21H,9,11H2,(H2,22,26)
InChIKey
ZXXVUGINITWFQC-UHFFFAOYSA-N
Compound name
6-imino-2-oxo-7-(2-phenylethyl)-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

359.1382 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14548 185.5
[M+Na]+ 382.12742 196.0
[M-H]- 358.13092 190.4
[M+NH4]+ 377.17202 195.1
[M+K]+ 398.10136 188.2
[M+H-H2O]+ 342.13546 174.1
[M+HCOO]- 404.13640 205.5
[M+CH3COO]- 418.15205 195.2
[M+Na-2H]- 380.11287 193.1
[M]+ 359.13765 186.6
[M]- 359.13875 186.6
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.