CID 510826

Schembl7828429

Structural Information

Molecular Formula
C14H15NO4S
SMILES
C=CCN(CC=C)C1=CC=C(S1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H15NO4S/c1-3-7-15(8-4-2)13-6-5-12(20-13)10(16)9-11(17)14(18)19/h3-6H,1-2,7-9H2,(H,18,19)
InChIKey
IIFBPXZLMANPKL-UHFFFAOYSA-N
Compound name
4-[5-[bis(prop-2-enyl)amino]thiophen-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

293.07217 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07945 169.5
[M+Na]+ 316.06139 174.5
[M-H]- 292.06489 172.7
[M+NH4]+ 311.10599 186.1
[M+K]+ 332.03533 171.6
[M+H-H2O]+ 276.06943 163.0
[M+HCOO]- 338.07037 186.3
[M+CH3COO]- 352.08602 203.4
[M+Na-2H]- 314.04684 165.2
[M]+ 293.07162 173.4
[M]- 293.07272 173.4
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