CID 3151503

510733-37-6

Structural Information

Molecular Formula
C19H23N5O2
SMILES
CCC(C)N1C2=C(C=C(C1=N)C(=O)NCC)C(=O)N3C=CC=C(C3=N2)C
InChI
InChI=1S/C19H23N5O2/c1-5-12(4)24-15(20)13(18(25)21-6-2)10-14-17(24)22-16-11(3)8-7-9-23(16)19(14)26/h7-10,12,20H,5-6H2,1-4H3,(H,21,25)
InChIKey
MFGNACJBQKZHGH-UHFFFAOYSA-N
Compound name
7-butan-2-yl-N-ethyl-6-imino-11-methyl-2-oxo-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

353.18518 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.19246 186.9
[M+Na]+ 376.17440 197.4
[M-H]- 352.17790 189.5
[M+NH4]+ 371.21900 198.1
[M+K]+ 392.14834 191.4
[M+H-H2O]+ 336.18244 177.2
[M+HCOO]- 398.18338 205.8
[M+CH3COO]- 412.19903 224.9
[M+Na-2H]- 374.15985 191.6
[M]+ 353.18463 191.1
[M]- 353.18573 191.1
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.