CID 2793828

3-(benzylamino)propane-1,2-diol

Structural Information

Molecular Formula
C10H15NO2
SMILES
C1=CC=C(C=C1)CNCC(CO)O
InChI
InChI=1S/C10H15NO2/c12-8-10(13)7-11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2
InChIKey
CGBQPTYOFPMKAL-UHFFFAOYSA-N
Compound name
3-(benzylamino)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

181.11028 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.11756 140.2
[M+Na]+ 204.09950 145.1
[M-H]- 180.10300 140.7
[M+NH4]+ 199.14410 158.2
[M+K]+ 220.07344 142.5
[M+H-H2O]+ 164.10754 134.2
[M+HCOO]- 226.10848 161.9
[M+CH3COO]- 240.12413 178.9
[M+Na-2H]- 202.08495 145.9
[M]+ 181.10973 138.1
[M]- 181.11083 138.1
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