CID 206126

42902-53-4

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

CC1=CC=C(C=C1)NCC(CO)O

InChI

InChI=1S/C10H15NO2/c1-8-2-4-9(5-3-8)11-6-10(13)7-12/h2-5,10-13H,6-7H2,1H3

InChIKey

UVRGEKVEVCNKET-UHFFFAOYSA-N

Compound name

3-(4-methylanilino)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 181.11028 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	182.11756	140.1
[M+Na]+	204.09950	145.9
[M-H]-	180.10300	141.0
[M+NH4]+	199.14410	158.5
[M+K]+	220.07344	143.4
[M+H-H2O]+	164.10754	134.4
[M+HCOO]-	226.10848	161.8
[M+CH3COO]-	240.12413	180.1
[M+Na-2H]-	202.08495	145.0
[M]+	181.10973	138.4
[M]-	181.11083	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe