CID 1580633

613656-85-2

Structural Information

Molecular Formula
C8H9NO4S
SMILES
CCCN1C(=O)/C(=C/C(=O)O)/SC1=O
InChI
InChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h4H,2-3H2,1H3,(H,10,11)/b5-4-
InChIKey
AVKQRVWJCAALFZ-PLNGDYQASA-N
Compound name
(2Z)-2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

215.02522 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.032496 144.4
[M+Na]+ 238.014438 153.0
[M-H]- 214.017944 145.7
[M+NH4]+ 233.059043 163.5
[M+K]+ 253.988378 150.2
[M+H-H2O]+ 198.022480 139.4
[M+HCOO]- 260.023421 159.5
[M+CH3COO]- 274.039071 181.4
[M+Na-2H]- 235.999886 142.3
[M]+ 215.02467142 146.1
[M]- 215.02576858 146.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.