CID 86290064

380412-59-9

Structural Information

Molecular Formula

C₁₂H₁₇NO₄S

SMILES

CC1=CSC(=C1N(C(C)COC)C(=O)C(=O)O)C

InChI

InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)

InChIKey

HOYCASTVMCEOTP-UHFFFAOYSA-N

Compound name

2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 0
Patents: 271.08783 Da
Monoisotopic Mass: 2.0
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]+	272.095106	162.7
[M+Na]+	294.077048	168.8
[M-H]-	270.080554	166.7
[M+NH4]+	289.121653	181.1
[M+K]+	310.050988	168.3
[M+H-H2O]+	254.085090	156.8
[M+HCOO]-	316.086031	179.7
[M+CH3COO]-	330.101681	200.0
[M+Na-2H]-	292.062496	158.8
[M]+	271.08728142	168.3
[M]-	271.08837858	168.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.