CID 135417392

59904-67-5

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

CC(CCO)N=CC1=C(C2=CC=CC=C2C1=O)O

InChI

InChI=1S/C14H15NO3/c1-9(6-7-16)15-8-12-13(17)10-4-2-3-5-11(10)14(12)18/h2-5,8-9,16-17H,6-7H2,1H3

InChIKey

VLWXJNOHJGPSRU-UHFFFAOYSA-N

Compound name

3-hydroxy-2-(4-hydroxybutan-2-yliminomethyl)inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.1052 Da
Monoisotopic Mass: 1.2
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]+	246.112476	154.4
[M+Na]+	268.094418	162.6
[M-H]-	244.097924	158.1
[M+NH4]+	263.139023	174.1
[M+K]+	284.068358	158.9
[M+H-H2O]+	228.102460	148.8
[M+HCOO]-	290.103401	177.5
[M+CH3COO]-	304.119051	194.3
[M+Na-2H]-	266.079866	157.5
[M]+	245.10465142	156.4
[M]-	245.10574858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.