CID 68813

Bumepidil

Structural Information

Molecular Formula
C12H17N5
SMILES
CC1=NC2=NC=NN2C3=C1CCN3C(C)(C)C
InChI
InChI=1S/C12H17N5/c1-8-9-5-6-16(12(2,3)4)10(9)17-11(15-8)13-7-14-17/h7H,5-6H2,1-4H3
InChIKey
NJJPSFAJAKVSST-UHFFFAOYSA-N
Compound name
3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

65
Patents

231.14839 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.15567 158.6
[M+Na]+ 254.13761 170.6
[M-H]- 230.14111 158.7
[M+NH4]+ 249.18221 176.3
[M+K]+ 270.11155 166.7
[M+H-H2O]+ 214.14565 150.3
[M+HCOO]- 276.14659 175.0
[M+CH3COO]- 290.16224 170.6
[M+Na-2H]- 252.12306 163.1
[M]+ 231.14784 161.8
[M]- 231.14894 161.8
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

No patent data available for this compound.