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]+ 340.176806 181.6
[M+Na]+ 362.158748 191.6
[M-H]- 338.162254 183.9
[M+NH4]+ 357.203353 193.0
[M+K]+ 378.132688 185.8
[M+H-H2O]+ 322.166790 171.8
[M+HCOO]- 384.167731 200.8
[M+CH3COO]- 398.183381 220.6
[M+Na-2H]- 360.144196 187.6
[M]+ 339.16898142 185.0
[M]- 339.17007858 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.