CID 86428

141809-45-2

Structural Information

Molecular Formula
C12H18N2O
SMILES
C1=CC=C(C=C1)C(=O)CCCNCCN
InChI
InChI=1S/C12H18N2O/c13-8-10-14-9-4-7-12(15)11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10,13H2
InChIKey
YPVRJHARGFOWMD-UHFFFAOYSA-N
Compound name
4-(2-aminoethylamino)-1-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.1419 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.14918 148.3
[M+Na]+ 229.13112 152.6
[M-H]- 205.13462 150.6
[M+NH4]+ 224.17572 166.0
[M+K]+ 245.10506 149.9
[M+H-H2O]+ 189.13916 141.2
[M+HCOO]- 251.14010 172.7
[M+CH3COO]- 265.15575 191.5
[M+Na-2H]- 227.11657 153.1
[M]+ 206.14135 146.8
[M]- 206.14245 146.8
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.