CID 2849424

116598-69-7

Structural Information

Molecular Formula
C9H12N4
SMILES
C1CCC2=NN=C(N2CC1)CC#N
InChI
InChI=1S/C9H12N4/c10-6-5-9-12-11-8-4-2-1-3-7-13(8)9/h1-5,7H2
InChIKey
PSFLXSYUOJMEQK-UHFFFAOYSA-N
Compound name
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

176.1062 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.113476 131.7
[M+Na]+ 199.095418 139.8
[M-H]- 175.098924 132.0
[M+NH4]+ 194.140023 147.1
[M+K]+ 215.069358 139.0
[M+H-H2O]+ 159.103460 116.0
[M+HCOO]- 221.104401 146.2
[M+CH3COO]- 235.120051 141.9
[M+Na-2H]- 197.080866 137.0
[M]+ 176.10565142 122.6
[M]- 176.10674858 122.6
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.