CID 706454

371210-68-3

Structural Information

Molecular Formula
C18H21N5O2
SMILES
CCCN1C2=C(C=C(C1=N)C(=O)NCC)C(=O)N3C=CC=C(C3=N2)C
InChI
InChI=1S/C18H21N5O2/c1-4-8-22-14(19)12(17(24)20-5-2)10-13-16(22)21-15-11(3)7-6-9-23(15)18(13)25/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,20,24)
InChIKey
DRCIAVLYIGHEAD-UHFFFAOYSA-N
Compound name
N-ethyl-6-imino-11-methyl-2-oxo-7-propyl-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

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17681 182.7
[M+Na]+ 362.15875 193.9
[M-H]- 338.16225 185.3
[M+NH4]+ 357.20335 194.5
[M+K]+ 378.13269 187.5
[M+H-H2O]+ 322.16679 172.9
[M+HCOO]- 384.16773 202.8
[M+CH3COO]- 398.18338 221.0
[M+Na-2H]- 360.14420 188.9
[M]+ 339.16898 187.1
[M]- 339.17008 187.1
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.