CID 43110749

3-methyl-1-[3-(4h-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

Structural Information

Molecular Formula
C9H14N6O
SMILES
CC(C)CC(C1=NC(=NO1)C2=NC=NN2)N
InChI
InChI=1S/C9H14N6O/c1-5(2)3-6(10)9-13-8(15-16-9)7-11-4-12-14-7/h4-6H,3,10H2,1-2H3,(H,11,12,14)
InChIKey
AIXVWDVKSCDBDK-UHFFFAOYSA-N
Compound name
3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.12291 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13019 148.6
[M+Na]+ 245.11213 157.1
[M-H]- 221.11563 148.9
[M+NH4]+ 240.15673 161.0
[M+K]+ 261.08607 155.4
[M+H-H2O]+ 205.12017 138.8
[M+HCOO]- 267.12111 167.1
[M+CH3COO]- 281.13676 159.8
[M+Na-2H]- 243.09758 151.1
[M]+ 222.12236 149.1
[M]- 222.12346 149.1
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.