CID 1039968

618410-57-4

Structural Information

Molecular Formula
C19H16N6O2
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)N
InChI
InChI=1S/C19H16N6O2/c1-11-4-3-7-24-17(11)23-18-14(19(24)27)8-13(16(21)26)15(20)25(18)10-12-5-2-6-22-9-12/h2-9,20H,10H2,1H3,(H2,21,26)
InChIKey
PQNQSRSERFJOKN-UHFFFAOYSA-N
Compound name
6-imino-11-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

8
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 184.3
[M+Na]+ 383.12270 201.2
[M+NH4]+ 378.16730 189.9
[M+K]+ 399.09664 193.7
[M-H]- 359.12620 188.3
[M+Na-2H]- 381.10815 192.2
[M]+ 360.13293 187.8
[M]- 360.13403 187.8
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

patents stripe