CID 44151842

71673-10-4

Structural Information

Molecular Formula

C₁₃H₁₉NO₃

SMILES

CCN(CC(CO)O)C1=CC(=C(C=C1)C=O)C

InChI

InChI=1S/C13H19NO3/c1-3-14(7-13(17)9-16)12-5-4-11(8-15)10(2)6-12/h4-6,8,13,16-17H,3,7,9H2,1-2H3

InChIKey

ZRZWVZDWBPWMTE-UHFFFAOYSA-N

Compound name

4-[2,3-dihydroxypropyl(ethyl)amino]-2-methylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 237.13649 Da
Monoisotopic Mass: 0.9
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]+	238.143766	155.0
[M+Na]+	260.125708	160.8
[M-H]-	236.129214	157.2
[M+NH4]+	255.170313	171.9
[M+K]+	276.099648	159.1
[M+H-H2O]+	220.133750	148.6
[M+HCOO]-	282.134691	176.6
[M+CH3COO]-	296.150341	195.0
[M+Na-2H]-	258.111156	156.9
[M]+	237.13594142	156.8
[M]-	237.13703858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe