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

34
Patents

253.04088 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04816 152.4
[M+Na]+ 276.03010 161.0
[M-H]- 252.03360 160.9
[M+NH4]+ 271.07470 171.0
[M+K]+ 292.00404 160.1
[M+H-H2O]+ 236.03814 147.7
[M+HCOO]- 298.03908 169.9
[M+CH3COO]- 312.05473 191.2
[M+Na-2H]- 274.01555 155.8
[M]+ 253.04033 154.9
[M]- 253.04143 154.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe