CID 19067937

3-cyclobutyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C6H9N3
SMILES
C1CC(C1)C2=NC=NN2
InChI
InChI=1S/C6H9N3/c1-2-5(3-1)6-7-4-8-9-6/h4-5H,1-3H2,(H,7,8,9)
InChIKey
GUXDCSDPNPVZOS-UHFFFAOYSA-N
Compound name
5-cyclobutyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

123.07965 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.086926 120.7
[M+Na]+ 146.068868 127.3
[M-H]- 122.072374 121.8
[M+NH4]+ 141.113473 133.4
[M+K]+ 162.042808 128.3
[M+H-H2O]+ 106.076910 108.1
[M+HCOO]- 168.077851 139.9
[M+CH3COO]- 182.093501 170.1
[M+Na-2H]- 144.054316 127.2
[M]+ 123.07910142 125.8
[M]- 123.08019858 125.8
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

patents stripe