CID 510316

N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-3-oxo-1h-isobenzofuran-5-carboxamide

Structural Information

Molecular Formula
C19H14N4O5S
SMILES
C1C2=C(C=C(C=C2)C(=O)NC3=NN=C(S3)NCC4=CC5=C(C=C4)OCO5)C(=O)O1
InChI
InChI=1S/C19H14N4O5S/c24-16(11-2-3-12-8-26-17(25)13(12)6-11)21-19-23-22-18(29-19)20-7-10-1-4-14-15(5-10)28-9-27-14/h1-6H,7-9H2,(H,20,22)(H,21,23,24)
InChIKey
JECFLWKWHFQPNE-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-3-oxo-1H-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.06848 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.07576 188.2
[M+Na]+ 433.05770 196.9
[M-H]- 409.06120 200.9
[M+NH4]+ 428.10230 199.5
[M+K]+ 449.03164 196.6
[M+H-H2O]+ 393.06574 183.8
[M+HCOO]- 455.06668 204.3
[M+CH3COO]- 469.08233 199.3
[M+Na-2H]- 431.04315 188.8
[M]+ 410.06793 195.0
[M]- 410.06903 195.0
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

No patent data available for this compound.