CID 509288

Schembl7484855

Structural Information

Molecular Formula
C18H11FN4O4S
SMILES
C1=CC(=CC=C1CNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O)F
InChI
InChI=1S/C18H11FN4O4S/c19-11-4-1-9(2-5-11)8-20-17-22-23-18(28-17)21-14(24)10-3-6-12-13(7-10)16(26)27-15(12)25/h1-7H,8H2,(H,20,22)(H,21,23,24)
InChIKey
LEAVIHUTFWZMNO-UHFFFAOYSA-N
Compound name
N-[5-[(4-fluorophenyl)methylamino]-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

3
Patents

398.0485 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05578 187.8
[M+Na]+ 421.03772 197.5
[M-H]- 397.04122 197.1
[M+NH4]+ 416.08232 199.5
[M+K]+ 437.01166 193.2
[M+H-H2O]+ 381.04576 179.5
[M+HCOO]- 443.04670 205.4
[M+CH3COO]- 457.06235 198.5
[M+Na-2H]- 419.02317 187.8
[M]+ 398.04795 191.8
[M]- 398.04905 191.8
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