CID 6437822

Advastab a 70

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₄S

SMILES

C/C(=C\C(=O)OCCSCCOC(=O)/C=C(/C)\N)/N

InChI

InChI=1S/C12H20N2O4S/c1-9(13)7-11(15)17-3-5-19-6-4-18-12(16)8-10(2)14/h7-8H,3-6,13-14H2,1-2H3/b9-7-,10-8+

InChIKey

GZVBGWRBVGVPLI-FKJILZIQSA-N

Compound name

2-[2-[(E)-3-aminobut-2-enoyl]oxyethylsulfanyl]ethyl (Z)-3-aminobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 28
Patents: 288.11438 Da
Monoisotopic Mass: 1.6
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	169.8
[M+Na]+	311.103598	172.4
[M-H]-	287.107104	167.8
[M+NH4]+	306.148203	184.1
[M+K]+	327.077538	170.1
[M+H-H2O]+	271.111640	162.6
[M+HCOO]-	333.112581	184.3
[M+CH3COO]-	347.128231	203.0
[M+Na-2H]-	309.089046	164.7
[M]+	288.11383142	171.5
[M]-	288.11492858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe