CID 509391

Schembl7492094

Structural Information

Molecular Formula
C19H22N4O4S
SMILES
CCCCC(CC)CNC1=NN=C(S1)NC(=O)C2=CC3=C(C=C2)C(=O)OC3=O
InChI
InChI=1S/C19H22N4O4S/c1-3-5-6-11(4-2)10-20-18-22-23-19(28-18)21-15(24)12-7-8-13-14(9-12)17(26)27-16(13)25/h7-9,11H,3-6,10H2,1-2H3,(H,20,22)(H,21,23,24)
InChIKey
XUXLDNRSILMETA-UHFFFAOYSA-N
Compound name
N-[5-(2-ethylhexylamino)-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

402.13617 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14345 195.8
[M+Na]+ 425.12539 202.2
[M-H]- 401.12889 202.0
[M+NH4]+ 420.16999 207.4
[M+K]+ 441.09933 199.1
[M+H-H2O]+ 385.13343 188.4
[M+HCOO]- 447.13437 211.4
[M+CH3COO]- 461.15002 225.8
[M+Na-2H]- 423.11084 193.3
[M]+ 402.13562 202.2
[M]- 402.13672 202.2
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