CID 17867548

3-(2-aminoacetyl)benzonitrile hydrochloride

Structural Information

Molecular Formula
C9H8N2O
SMILES
C1=CC(=CC(=C1)C(=O)CN)C#N
InChI
InChI=1S/C9H8N2O/c10-5-7-2-1-3-8(4-7)9(12)6-11/h1-4H,6,11H2
InChIKey
PFKOITFKUQJAEZ-UHFFFAOYSA-N
Compound name
3-(2-aminoacetyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

160.06366 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 136.7
[M+Na]+ 183.052878 146.2
[M-H]- 159.056384 139.7
[M+NH4]+ 178.097483 154.8
[M+K]+ 199.026818 143.3
[M+H-H2O]+ 143.060920 124.4
[M+HCOO]- 205.061861 157.3
[M+CH3COO]- 219.077511 192.2
[M+Na-2H]- 181.038326 141.5
[M]+ 160.06311142 130.3
[M]- 160.06420858 130.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe