CID 4962013

852400-21-6

Structural Information

Molecular Formula

C₁₄H₁₈ClN₃O₂

SMILES

CC1=C(N(C(=C1C#N)NC(=O)CCl)CC2CCCO2)C

InChI

InChI=1S/C14H18ClN3O2/c1-9-10(2)18(8-11-4-3-5-20-11)14(12(9)7-16)17-13(19)6-15/h11H,3-6,8H2,1-2H3,(H,17,19)

InChIKey

RUMMPBZURAHDSD-UHFFFAOYSA-N

Compound name

2-chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.10876 Da
Monoisotopic Mass: 2.2
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]+	296.116036	169.2
[M+Na]+	318.097978	179.0
[M-H]-	294.101484	173.8
[M+NH4]+	313.142583	184.3
[M+K]+	334.071918	174.2
[M+H-H2O]+	278.106020	155.7
[M+HCOO]-	340.106961	182.6
[M+CH3COO]-	354.122611	213.3
[M+Na-2H]-	316.083426	167.3
[M]+	295.10821142	166.6
[M]-	295.10930858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.