CID 52191572

3,5-dimethyl-1-{[(2s)-pyrrolidin-2-yl]methyl}-1h-1,2,4-triazole

Structural Information

Molecular Formula
C9H16N4
SMILES
CC1=NN(C(=N1)C)C[C@@H]2CCCN2
InChI
InChI=1S/C9H16N4/c1-7-11-8(2)13(12-7)6-9-4-3-5-10-9/h9-10H,3-6H2,1-2H3/t9-/m0/s1
InChIKey
FGUCCXYRINXZQD-VIFPVBQESA-N
Compound name
3,5-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.1375 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.14478 142.2
[M+Na]+ 203.12672 150.2
[M-H]- 179.13022 142.4
[M+NH4]+ 198.17132 159.7
[M+K]+ 219.10066 147.5
[M+H-H2O]+ 163.13476 133.3
[M+HCOO]- 225.13570 160.1
[M+CH3COO]- 239.15135 153.8
[M+Na-2H]- 201.11217 143.2
[M]+ 180.13695 139.3
[M]- 180.13805 139.3
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

No patent data available for this compound.