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]+ 177.11348 131.7
[M+Na]+ 199.09542 139.8
[M-H]- 175.09892 132.0
[M+NH4]+ 194.14002 147.1
[M+K]+ 215.06936 139.0
[M+H-H2O]+ 159.10346 116.0
[M+HCOO]- 221.10440 146.2
[M+CH3COO]- 235.12005 141.9
[M+Na-2H]- 197.08087 137.0
[M]+ 176.10565 122.6
[M]- 176.10675 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.