CID 2883

Crotan

Structural Information

Molecular Formula

C₁₃H₁₇NO

SMILES

CCN(C1=CC=CC=C1C)C(=O)C=CC

InChI

InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3

InChIKey

DNTGGZPQPQTDQF-UHFFFAOYSA-N

Compound name

N-ethyl-N-(2-methylphenyl)but-2-enamide

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 172
References: 17342
Patents: 203.13101 Da
Monoisotopic Mass: 2.8
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]+	204.13829	147.2
[M+Na]+	226.12023	153.6
[M-H]-	202.12373	152.1
[M+NH4]+	221.16483	166.9
[M+K]+	242.09417	151.9
[M+H-H2O]+	186.12827	140.7
[M+HCOO]-	248.12921	171.6
[M+CH3COO]-	262.14486	192.6
[M+Na-2H]-	224.10568	150.9
[M]+	203.13046	148.7
[M]-	203.13156	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe