CID 91627

Diethatyl

Structural Information

Molecular Formula

C₁₄H₁₈ClNO₃

SMILES

CCC1=C(C(=CC=C1)CC)N(CC(=O)O)C(=O)CCl

InChI

InChI=1S/C14H18ClNO3/c1-3-10-6-5-7-11(4-2)14(10)16(9-13(18)19)12(17)8-15/h5-7H,3-4,8-9H2,1-2H3,(H,18,19)

InChIKey

ISERORSDFSDMDV-UHFFFAOYSA-N

Compound name

2-(N-(2-chloroacetyl)-2,6-diethylanilino)acetic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 7135
Patents: 283.09753 Da
Monoisotopic Mass: 2.9
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]+	284.10481	163.4
[M+Na]+	306.08675	170.3
[M-H]-	282.09025	167.0
[M+NH4]+	301.13135	180.1
[M+K]+	322.06069	167.1
[M+H-H2O]+	266.09479	157.9
[M+HCOO]-	328.09573	181.1
[M+CH3COO]-	342.11138	203.6
[M+Na-2H]-	304.07220	163.9
[M]+	283.09698	168.4
[M]-	283.09808	168.4

Literature stripe

literature stripe

Patent stripe

patents stripe