CID 22250087

913377-45-4

Structural Information

Molecular Formula

C₁₁H₁₁NO₄S

SMILES

CC1(OC(=O)C(=CNC2=CSC=C2)C(=O)O1)C

InChI

InChI=1S/C11H11NO4S/c1-11(2)15-9(13)8(10(14)16-11)5-12-7-3-4-17-6-7/h3-6,12H,1-2H3

InChIKey

UIJLEUVLTRJTAJ-UHFFFAOYSA-N

Compound name

2,2-dimethyl-5-[(thiophen-3-ylamino)methylidene]-1,3-dioxane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 253.04088 Da
Monoisotopic Mass: 2.1
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]+	254.048156	152.4
[M+Na]+	276.030098	161.0
[M-H]-	252.033604	160.9
[M+NH4]+	271.074703	171.0
[M+K]+	292.004038	160.1
[M+H-H2O]+	236.038140	147.7
[M+HCOO]-	298.039081	169.9
[M+CH3COO]-	312.054731	191.2
[M+Na-2H]-	274.015546	155.8
[M]+	253.04033142	154.9
[M]-	253.04142858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe