CID 2778568

175201-72-6

Structural Information

Molecular Formula

C₉H₁₃NO₄S₂

SMILES

CC(C)S(=O)(=O)C1=CSC(=C1N)C(=O)OC

InChI

InChI=1S/C9H13NO4S2/c1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3/h4-5H,10H2,1-3H3

InChIKey

LSLWECVRXQXIRH-UHFFFAOYSA-N

Compound name

methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 263.0286 Da
Monoisotopic Mass: 1.7
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]+	264.03588	157.2
[M+Na]+	286.01782	165.2
[M-H]-	262.02132	160.5
[M+NH4]+	281.06242	175.6
[M+K]+	301.99176	162.1
[M+H-H2O]+	246.02586	151.9
[M+HCOO]-	308.02680	169.1
[M+CH3COO]-	322.04245	193.5
[M+Na-2H]-	284.00327	155.2
[M]+	263.02805	161.5
[M]-	263.02915	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe