CID 509946

Schembl7485901

Structural Information

Molecular Formula
C15H13N5O5S
SMILES
CC(=O)NCCNC1=NN=C(S1)NC(=O)C2=CC3=C(C=C2)C(=O)OC3=O
InChI
InChI=1S/C15H13N5O5S/c1-7(21)16-4-5-17-14-19-20-15(26-14)18-11(22)8-2-3-9-10(6-8)13(24)25-12(9)23/h2-3,6H,4-5H2,1H3,(H,16,21)(H,17,19)(H,18,20,22)
InChIKey
HNLOYEYEBSCTIE-UHFFFAOYSA-N
Compound name
N-[5-(2-acetamidoethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

375.06375 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.07103 183.0
[M+Na]+ 398.05297 190.1
[M-H]- 374.05647 189.9
[M+NH4]+ 393.09757 195.1
[M+K]+ 414.02691 188.0
[M+H-H2O]+ 358.06101 175.8
[M+HCOO]- 420.06195 201.3
[M+CH3COO]- 434.07760 220.6
[M+Na-2H]- 396.03842 183.8
[M]+ 375.06320 188.0
[M]- 375.06430 188.0
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