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
2
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]+ 232.155666 158.6
[M+Na]+ 254.137608 170.6
[M-H]- 230.141114 158.7
[M+NH4]+ 249.182213 176.3
[M+K]+ 270.111548 166.7
[M+H-H2O]+ 214.145650 150.3
[M+HCOO]- 276.146591 175.0
[M+CH3COO]- 290.162241 170.6
[M+Na-2H]- 252.123056 163.1
[M]+ 231.14784142 161.8
[M]- 231.14893858 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

literature stripe

Patent stripe

patents stripe