CID 18935447

95454-29-8

Structural Information

Molecular Formula

C₇H₉N₃O₃S

SMILES

COC(=O)CCC(=O)NC1=NN=CS1

InChI

InChI=1S/C7H9N3O3S/c1-13-6(12)3-2-5(11)9-7-10-8-4-14-7/h4H,2-3H2,1H3,(H,9,10,11)

InChIKey

LUHLPOBPGGYQDE-UHFFFAOYSA-N

Compound name

methyl 4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 215.03647 Da
Monoisotopic Mass: -0.4
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]+	216.04375	144.9
[M+Na]+	238.02569	152.4
[M-H]-	214.02919	146.2
[M+NH4]+	233.07029	162.6
[M+K]+	253.99963	151.3
[M+H-H2O]+	198.03373	137.5
[M+HCOO]-	260.03467	163.1
[M+CH3COO]-	274.05032	184.1
[M+Na-2H]-	236.01114	146.6
[M]+	215.03592	148.7
[M]-	215.03702	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe