CID 1077414

510761-47-4

Structural Information

Molecular Formula
C19H16N6O2
SMILES
CNC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CC4=CN=CC=C4
InChI
InChI=1S/C19H16N6O2/c1-21-18(26)13-9-14-17(23-15-6-2-3-8-24(15)19(14)27)25(16(13)20)11-12-5-4-7-22-10-12/h2-10,20H,11H2,1H3,(H,21,26)
InChIKey
GTOGGJDUEUTXDU-UHFFFAOYSA-N
Compound name
6-imino-N-methyl-2-oxo-7-(pyridin-3-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

360.13348 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14076 186.0
[M+Na]+ 383.12270 197.1
[M-H]- 359.12620 190.3
[M+NH4]+ 378.16730 194.5
[M+K]+ 399.09664 189.3
[M+H-H2O]+ 343.13074 174.2
[M+HCOO]- 405.13168 205.5
[M+CH3COO]- 419.14733 195.6
[M+Na-2H]- 381.10815 195.3
[M]+ 360.13293 188.1
[M]- 360.13403 188.1
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.