CID 12112

3-benzylpyridine

Structural Information

Molecular Formula
C12H11N
SMILES
C1=CC=C(C=C1)CC2=CN=CC=C2
InChI
InChI=1S/C12H11N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-8,10H,9H2
InChIKey
UUCLVSDUMKMBSM-UHFFFAOYSA-N
Compound name
3-benzylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1044
Patents

169.08914 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09642 134.6
[M+Na]+ 192.07836 142.2
[M-H]- 168.08186 139.8
[M+NH4]+ 187.12296 153.4
[M+K]+ 208.05230 138.6
[M+H-H2O]+ 152.08640 126.9
[M+HCOO]- 214.08734 158.4
[M+CH3COO]- 228.10299 148.1
[M+Na-2H]- 190.06381 144.1
[M]+ 169.08859 133.5
[M]- 169.08969 133.5
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

No patent data available for this compound.