CID 2312645

2-{5h,6h,7h,8h,9h-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol

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 150.9
[M+Na]+ 252.11072 157.7
[M-H]- 228.11422 154.4
[M+NH4]+ 247.15532 165.9
[M+K]+ 268.08466 156.7
[M+H-H2O]+ 212.11876 141.6
[M+HCOO]- 274.11970 167.6
[M+CH3COO]- 288.13535 161.6
[M+Na-2H]- 250.09617 155.3
[M]+ 229.12095 145.4
[M]- 229.12205 145.4
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.