CID 704580

Mls000528563

Structural Information

Molecular Formula
C16H15N5O
SMILES
CC(C)CN1C2=C(C=C(C1=N)C#N)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C16H15N5O/c1-10(2)9-21-14(18)11(8-17)7-12-15(21)19-13-5-3-4-6-20(13)16(12)22/h3-7,10,18H,9H2,1-2H3
InChIKey
YELKTKAMCGCJRL-UHFFFAOYSA-N
Compound name
6-imino-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

293.12766 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.134936 171.7
[M+Na]+ 316.116878 184.6
[M-H]- 292.120384 172.2
[M+NH4]+ 311.161483 183.4
[M+K]+ 332.090818 176.7
[M+H-H2O]+ 276.124920 155.7
[M+HCOO]- 338.125861 187.2
[M+CH3COO]- 352.141511 180.9
[M+Na-2H]- 314.102326 177.5
[M]+ 293.12711142 168.8
[M]- 293.12820858 168.8
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

No patent data available for this compound.