CID 151105

5178-52-9

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

CC(C)NCCC1=CC(=C(C=C1)O)O

InChI

InChI=1S/C11H17NO2/c1-8(2)12-6-5-9-3-4-10(13)11(14)7-9/h3-4,7-8,12-14H,5-6H2,1-2H3

InChIKey

BZRDLWPJCCLNCX-UHFFFAOYSA-N

Compound name

4-[2-(propan-2-ylamino)ethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 77
Patents: 195.12593 Da
Monoisotopic Mass: 0.3
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]+	196.13321	144.5
[M+Na]+	218.11515	150.8
[M-H]-	194.11865	145.6
[M+NH4]+	213.15975	162.6
[M+K]+	234.08909	148.1
[M+H-H2O]+	178.12319	138.8
[M+HCOO]-	240.12413	165.8
[M+CH3COO]-	254.13978	184.3
[M+Na-2H]-	216.10060	148.1
[M]+	195.12538	143.5
[M]-	195.12648	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe