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]+ 228.149516 151.5
[M+Na]+ 250.131458 158.4
[M-H]- 226.134964 156.1
[M+NH4]+ 245.176063 167.3
[M+K]+ 266.105398 157.3
[M+H-H2O]+ 210.139500 141.9
[M+HCOO]- 272.140441 169.2
[M+CH3COO]- 286.156091 162.6
[M+Na-2H]- 248.116906 155.7
[M]+ 227.14169142 146.7
[M]- 227.14278858 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