CID 308869

3-benzylaniline

Structural Information

Molecular Formula
C13H13N
SMILES
C1=CC=C(C=C1)CC2=CC(=CC=C2)N
InChI
InChI=1S/C13H13N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9,14H2
InChIKey
GZYMMTQDXHJALZ-UHFFFAOYSA-N
Compound name
3-benzylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

614
Patents

183.1048 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.11208 139.1
[M+Na]+ 206.09402 146.4
[M-H]- 182.09752 145.5
[M+NH4]+ 201.13862 158.4
[M+K]+ 222.06796 142.2
[M+H-H2O]+ 166.10206 132.2
[M+HCOO]- 228.10300 164.3
[M+CH3COO]- 242.11865 152.5
[M+Na-2H]- 204.07947 146.5
[M]+ 183.10425 136.6
[M]- 183.10535 136.6
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