CID 853732

3-(4-methylphenyl)-6,7,8,9-tetrahydro-5h-[1,2,4]triazolo[4,3-a]azepine

Structural Information

Molecular Formula
C14H17N3
SMILES
CC1=CC=C(C=C1)C2=NN=C3N2CCCCC3
InChI
InChI=1S/C14H17N3/c1-11-6-8-12(9-7-11)14-16-15-13-5-3-2-4-10-17(13)14/h6-9H,2-5,10H2,1H3
InChIKey
MDGGRHZKMXXZRD-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

24
Patents

227.14224 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.14952 151.5
[M+Na]+ 250.13146 158.4
[M-H]- 226.13496 156.1
[M+NH4]+ 245.17606 167.3
[M+K]+ 266.10540 157.3
[M+H-H2O]+ 210.13950 141.9
[M+HCOO]- 272.14044 169.2
[M+CH3COO]- 286.15609 162.6
[M+Na-2H]- 248.11691 155.7
[M]+ 227.14169 146.7
[M]- 227.14279 146.7
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