CID 2312645

108877-44-7

Structural Information

Molecular Formula
C13H15N3O
SMILES
C1CCC2=NN=C(N2CC1)C3=CC=CC=C3O
InChI
InChI=1S/C13H15N3O/c17-11-7-4-3-6-10(11)13-15-14-12-8-2-1-5-9-16(12)13/h3-4,6-7,17H,1-2,5,8-9H2
InChIKey
XOMBXKRLKULZBZ-UHFFFAOYSA-N
Compound name
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

229.1215 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.12878 151.9
[M+Na]+ 252.11072 162.9
[M+NH4]+ 247.15532 159.2
[M+K]+ 268.08466 159.4
[M-H]- 228.11422 153.9
[M+Na-2H]- 250.09617 158.2
[M]+ 229.12095 153.9
[M]- 229.12205 153.9
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.