CID 509368

Schembl7482559

Structural Information

Molecular Formula
C25H24N4O2S
SMILES
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NC4CCCC5=CC=CC=C45
InChI
InChI=1S/C25H24N4O2S/c1-2-31-21-15-14-17-9-4-6-12-19(17)22(21)23(30)27-25-29-28-24(32-25)26-20-13-7-10-16-8-3-5-11-18(16)20/h3-6,8-9,11-12,14-15,20H,2,7,10,13H2,1H3,(H,26,28)(H,27,29,30)
InChIKey
ZSLCGJGPTXIQPM-UHFFFAOYSA-N
Compound name
2-ethoxy-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

444.162 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.16928 200.8
[M+Na]+ 467.15122 207.4
[M-H]- 443.15472 209.3
[M+NH4]+ 462.19582 210.5
[M+K]+ 483.12516 200.2
[M+H-H2O]+ 427.15926 190.6
[M+HCOO]- 489.16020 215.7
[M+CH3COO]- 503.17585 209.0
[M+Na-2H]- 465.13667 204.1
[M]+ 444.16145 203.2
[M]- 444.16255 203.2
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.