CID 509896

Schembl7480621

Structural Information

Molecular Formula
C23H22N4O2S2
SMILES
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NCCSC4=CC=CC=C4
InChI
InChI=1S/C23H22N4O2S2/c1-2-29-19-13-12-16-8-6-7-11-18(16)20(19)21(28)25-23-27-26-22(31-23)24-14-15-30-17-9-4-3-5-10-17/h3-13H,2,14-15H2,1H3,(H,24,26)(H,25,27,28)
InChIKey
NBQFESXITHFFSJ-UHFFFAOYSA-N
Compound name
2-ethoxy-N-[5-(2-phenylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

450.1184 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12568 200.1
[M+Na]+ 473.10762 208.1
[M-H]- 449.11112 207.9
[M+NH4]+ 468.15222 209.4
[M+K]+ 489.08156 199.8
[M+H-H2O]+ 433.11566 191.1
[M+HCOO]- 495.11660 213.8
[M+CH3COO]- 509.13225 208.7
[M+Na-2H]- 471.09307 203.0
[M]+ 450.11785 206.3
[M]- 450.11895 206.3
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