CID 58288944

1196101-46-8

Structural Information

Molecular Formula

C₇H₁₀N₂O₃S

SMILES

COC(=O)C1=C(CCS1)NC(=O)N

InChI

InChI=1S/C7H10N2O3S/c1-12-6(10)5-4(2-3-13-5)9-7(8)11/h2-3H2,1H3,(H3,8,9,11)

InChIKey

PFAOCDSQAKKRGE-UHFFFAOYSA-N

Compound name

methyl 4-(carbamoylamino)-2,3-dihydrothiophene-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 202.04121 Da
Monoisotopic Mass: 0.3
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]+	203.04849	142.8
[M+Na]+	225.03043	149.0
[M-H]-	201.03393	146.0
[M+NH4]+	220.07503	163.1
[M+K]+	241.00437	147.7
[M+H-H2O]+	185.03847	136.7
[M+HCOO]-	247.03941	162.1
[M+CH3COO]-	261.05506	184.7
[M+Na-2H]-	223.01588	142.5
[M]+	202.04066	142.7
[M]-	202.04176	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe