CID 509344

Schembl7484526

Structural Information

Molecular Formula
C21H19N5O2S
SMILES
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NCC4=CN=CC=C4
InChI
InChI=1S/C21H19N5O2S/c1-2-28-17-10-9-15-7-3-4-8-16(15)18(17)19(27)24-21-26-25-20(29-21)23-13-14-6-5-11-22-12-14/h3-12H,2,13H2,1H3,(H,23,25)(H,24,26,27)
InChIKey
DGSPFIBLBAOYEG-UHFFFAOYSA-N
Compound name
2-ethoxy-N-[5-(pyridin-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

405.12595 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13323 191.6
[M+Na]+ 428.11517 200.1
[M-H]- 404.11867 199.2
[M+NH4]+ 423.15977 200.9
[M+K]+ 444.08911 193.1
[M+H-H2O]+ 388.12321 181.2
[M+HCOO]- 450.12415 209.8
[M+CH3COO]- 464.13980 201.0
[M+Na-2H]- 426.10062 196.2
[M]+ 405.12540 196.6
[M]- 405.12650 196.6
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.