CID 3630776

Compound 544

Structural Information

Molecular Formula
C17H25N3
SMILES
C1CCC2=NN=C(N2CC1)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C17H25N3/c1-2-4-15-18-19-16(20(15)5-3-1)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2
InChIKey
VFTQRHWULYJKCI-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

798
Patents

271.20483 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.212106 161.0
[M+Na]+ 294.194048 164.4
[M-H]- 270.197554 158.6
[M+NH4]+ 289.238653 181.7
[M+K]+ 310.167988 158.0
[M+H-H2O]+ 254.202090 151.4
[M+HCOO]- 316.203031 163.6
[M+CH3COO]- 330.218681 167.8
[M+Na-2H]- 292.179496 167.7
[M]+ 271.20428142 155.8
[M]- 271.20537858 155.8
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

patents stripe