CID 16227401

2416235-79-3

Structural Information

Molecular Formula
C11H18N4
SMILES
C1CCC2=NN=C(N2CC1)C3CCCN3
InChI
InChI=1S/C11H18N4/c1-2-6-10-13-14-11(15(10)8-3-1)9-5-4-7-12-9/h9,12H,1-8H2
InChIKey
DYMCNSVJJVMPOO-UHFFFAOYSA-N
Compound name
3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.15315 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.160426 147.2
[M+Na]+ 229.142368 151.9
[M-H]- 205.145874 148.8
[M+NH4]+ 224.186973 162.9
[M+K]+ 245.116308 150.7
[M+H-H2O]+ 189.150410 136.0
[M+HCOO]- 251.151351 161.1
[M+CH3COO]- 265.167001 156.8
[M+Na-2H]- 227.127816 148.1
[M]+ 206.15260142 137.9
[M]- 206.15369858 137.9
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.