CID 4582706

54216-00-1

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CCCCN=C(C)C1=CC=CC=C1O

InChI

InChI=1S/C12H17NO/c1-3-4-9-13-10(2)11-7-5-6-8-12(11)14/h5-8,14H,3-4,9H2,1-2H3

InChIKey

OXHZFLTWVLNLTM-UHFFFAOYSA-N

Compound name

2-(N-butyl-C-methylcarbonimidoyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 191.13101 Da
Monoisotopic Mass: 2.7
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]+	192.138286	144.1
[M+Na]+	214.120228	150.4
[M-H]-	190.123734	147.6
[M+NH4]+	209.164833	163.7
[M+K]+	230.094168	148.2
[M+H-H2O]+	174.128270	137.9
[M+HCOO]-	236.129211	168.2
[M+CH3COO]-	250.144861	187.7
[M+Na-2H]-	212.105676	149.1
[M]+	191.13046142	144.8
[M]-	191.13155858	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe