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

1046
Patents

169.08914 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.096416 134.6
[M+Na]+ 192.078358 142.2
[M-H]- 168.081864 139.8
[M+NH4]+ 187.122963 153.4
[M+K]+ 208.052298 138.6
[M+H-H2O]+ 152.086400 126.9
[M+HCOO]- 214.087341 158.4
[M+CH3COO]- 228.102991 148.1
[M+Na-2H]- 190.063806 144.1
[M]+ 169.08859142 133.5
[M]- 169.08968858 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

literature stripe

Patent stripe

patents stripe