CID 3151502

510733-35-4

Structural Information

Molecular Formula
C18H21N5O2
SMILES
CCC(C)N1C2=C(C=C(C1=N)C(=O)NCC)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C18H21N5O2/c1-4-11(3)23-15(19)12(17(24)20-5-2)10-13-16(23)21-14-8-6-7-9-22(14)18(13)25/h6-11,19H,4-5H2,1-3H3,(H,20,24)
InChIKey
OXMBTESBNUPFFA-UHFFFAOYSA-N
Compound name
7-butan-2-yl-N-ethyl-6-imino-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

339.16953 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17681 181.6
[M+Na]+ 362.15875 191.6
[M-H]- 338.16225 183.9
[M+NH4]+ 357.20335 193.0
[M+K]+ 378.13269 185.8
[M+H-H2O]+ 322.16679 171.8
[M+HCOO]- 384.16773 200.8
[M+CH3COO]- 398.18338 220.6
[M+Na-2H]- 360.14420 187.6
[M]+ 339.16898 185.0
[M]- 339.17008 185.0
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.