CID 4001236

108722-47-0

Structural Information

Molecular Formula
C12H13N2
SMILES
C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)N
InChI
InChI=1S/C12H12N2/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-9,13H,10H2/p+1
InChIKey
KHFPLJSUSKBXHP-UHFFFAOYSA-O
Compound name
1-benzylpyridin-1-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

185.10788 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.11516 140.9
[M+Na]+ 208.09710 148.4
[M-H]- 184.10060 146.2
[M+NH4]+ 203.14170 158.5
[M+K]+ 224.07104 138.9
[M+H-H2O]+ 168.10514 135.9
[M+HCOO]- 230.10608 164.8
[M+CH3COO]- 244.12173 177.3
[M+Na-2H]- 206.08255 151.0
[M]+ 185.10733 137.4
[M]- 185.10843 137.4
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