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]+ 223.130186 148.6
[M+Na]+ 245.112128 157.1
[M-H]- 221.115634 148.9
[M+NH4]+ 240.156733 161.0
[M+K]+ 261.086068 155.4
[M+H-H2O]+ 205.120170 138.8
[M+HCOO]- 267.121111 167.1
[M+CH3COO]- 281.136761 159.8
[M+Na-2H]- 243.097576 151.1
[M]+ 222.12236142 149.1
[M]- 222.12345858 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.