CID 5479268

Chembl146708

Structural Information

Molecular Formula
C14H19N5O
SMILES
CC1CN2C3=C(CN1CC=C(C)C)N=CN=C3NC2=O
InChI
InChI=1S/C14H19N5O/c1-9(2)4-5-18-7-11-12-13(16-8-15-11)17-14(20)19(12)6-10(18)3/h4,8,10H,5-7H2,1-3H3,(H,15,16,17,20)
InChIKey
UJXOQZWFBKYUOT-UHFFFAOYSA-N
Compound name
11-methyl-10-(3-methylbut-2-enyl)-1,3,5,7,10-pentazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

273.15897 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.16625 165.9
[M+Na]+ 296.14819 176.1
[M-H]- 272.15169 165.4
[M+NH4]+ 291.19279 179.0
[M+K]+ 312.12213 173.6
[M+H-H2O]+ 256.15623 155.7
[M+HCOO]- 318.15717 179.2
[M+CH3COO]- 332.17282 175.7
[M+Na-2H]- 294.13364 169.1
[M]+ 273.15842 165.1
[M]- 273.15952 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe