CID 509289

Schembl7482656

Structural Information

Molecular Formula
C22H14N4O4S
SMILES
C1=CC=C2C(=C1)C=CC=C2CNC3=NN=C(S3)NC(=O)C4=CC5=C(C=C4)C(=O)OC5=O
InChI
InChI=1S/C22H14N4O4S/c27-18(13-8-9-16-17(10-13)20(29)30-19(16)28)24-22-26-25-21(31-22)23-11-14-6-3-5-12-4-1-2-7-15(12)14/h1-10H,11H2,(H,23,25)(H,24,26,27)
InChIKey
CUMJNWVJWSROKI-UHFFFAOYSA-N
Compound name
N-[5-(naphthalen-1-ylmethylamino)-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

430.07358 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.08086 196.9
[M+Na]+ 453.06280 206.9
[M-H]- 429.06630 208.4
[M+NH4]+ 448.10740 208.1
[M+K]+ 469.03674 202.1
[M+H-H2O]+ 413.07084 189.2
[M+HCOO]- 475.07178 215.2
[M+CH3COO]- 489.08743 207.4
[M+Na-2H]- 451.04825 199.3
[M]+ 430.07303 203.4
[M]- 430.07413 203.4
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