CID 509412

Schembl7483737

Structural Information

Molecular Formula
C26H22N4O2S
SMILES
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NCC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C26H22N4O2S/c1-2-32-22-15-14-18-9-4-6-13-21(18)23(22)24(31)28-26-30-29-25(33-26)27-16-19-11-7-10-17-8-3-5-12-20(17)19/h3-15H,2,16H2,1H3,(H,27,29)(H,28,30,31)
InChIKey
VIDSOVUIPFOZFG-UHFFFAOYSA-N
Compound name
2-ethoxy-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

454.14636 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.15364 204.8
[M+Na]+ 477.13558 212.9
[M-H]- 453.13908 214.0
[M+NH4]+ 472.18018 214.3
[M+K]+ 493.10952 205.2
[M+H-H2O]+ 437.14362 194.4
[M+HCOO]- 499.14456 222.1
[M+CH3COO]- 513.16021 213.5
[M+Na-2H]- 475.12103 209.4
[M]+ 454.14581 210.1
[M]- 454.14691 210.1
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