CID 3088364

Mx8271

Structural Information

Molecular Formula
C16H28N6O2
SMILES
CCCN1C(=O)C2=C(N=NN2CCN(C)C)N(C1=O)CC(C)CC
InChI
InChI=1S/C16H28N6O2/c1-6-8-20-15(23)13-14(17-18-22(13)10-9-19(4)5)21(16(20)24)11-12(3)7-2/h12H,6-11H2,1-5H3
InChIKey
BZMJWVYRZSQIJT-UHFFFAOYSA-N
Compound name
1-[2-(dimethylamino)ethyl]-4-(2-methylbutyl)-6-propyltriazolo[4,5-d]pyrimidine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

336.2274 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23468 183.3
[M+Na]+ 359.21662 193.9
[M-H]- 335.22012 183.7
[M+NH4]+ 354.26122 194.5
[M+K]+ 375.19056 190.1
[M+H-H2O]+ 319.22466 173.4
[M+HCOO]- 381.22560 202.0
[M+CH3COO]- 395.24125 220.8
[M+Na-2H]- 357.20207 184.2
[M]+ 336.22685 192.3
[M]- 336.22795 192.3
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