CID 509287

Schembl7483013

Structural Information

Molecular Formula
C19H15N5O4S
SMILES
C1=CC=C(C=C1)NCCNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O
InChI
InChI=1S/C19H15N5O4S/c25-15(11-6-7-13-14(10-11)17(27)28-16(13)26)22-19-24-23-18(29-19)21-9-8-20-12-4-2-1-3-5-12/h1-7,10,20H,8-9H2,(H,21,23)(H,22,24,25)
InChIKey
METOYMISFFNVHC-UHFFFAOYSA-N
Compound name
N-[5-(2-anilinoethylamino)-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

409.08447 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09175 190.2
[M+Na]+ 432.07369 197.5
[M-H]- 408.07719 200.2
[M+NH4]+ 427.11829 200.8
[M+K]+ 448.04763 193.6
[M+H-H2O]+ 392.08173 182.0
[M+HCOO]- 454.08267 209.5
[M+CH3COO]- 468.09832 200.2
[M+Na-2H]- 430.05914 192.2
[M]+ 409.08392 194.3
[M]- 409.08502 194.3
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