CID 3087206

Brn 5577136

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₄S

SMILES

CCOC(=O)C1CCC(=N1)NC(C(=O)O)C(C)(C)S

InChI

InChI=1S/C12H20N2O4S/c1-4-18-11(17)7-5-6-8(13-7)14-9(10(15)16)12(2,3)19/h7,9,19H,4-6H2,1-3H3,(H,13,14)(H,15,16)

InChIKey

XYMKUTJACRZQTR-UHFFFAOYSA-N

Compound name

2-[(2-ethoxycarbonyl-3,4-dihydro-2H-pyrrol-5-yl)amino]-3-methyl-3-sulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.11438 Da
Monoisotopic Mass: 0.5
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]+	289.121656	168.0
[M+Na]+	311.103598	172.3
[M-H]-	287.107104	168.6
[M+NH4]+	306.148203	183.4
[M+K]+	327.077538	171.2
[M+H-H2O]+	271.111640	161.8
[M+HCOO]-	333.112581	180.4
[M+CH3COO]-	347.128231	198.7
[M+Na-2H]-	309.089046	165.7
[M]+	288.11383142	170.5
[M]-	288.11492858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.