CID 509433

Schembl7484839

Structural Information

Molecular Formula
C22H26N4O2S
SMILES
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NC4CCCCCC4
InChI
InChI=1S/C22H26N4O2S/c1-2-28-18-14-13-15-9-7-8-12-17(15)19(18)20(27)24-22-26-25-21(29-22)23-16-10-5-3-4-6-11-16/h7-9,12-14,16H,2-6,10-11H2,1H3,(H,23,25)(H,24,26,27)
InChIKey
IZBYBARSFRKMOA-UHFFFAOYSA-N
Compound name
N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

410.17764 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.184916 199.6
[M+Na]+ 433.166858 203.2
[M-H]- 409.170364 208.0
[M+NH4]+ 428.211463 209.1
[M+K]+ 449.140798 202.2
[M+H-H2O]+ 393.174900 189.7
[M+HCOO]- 455.175841 214.0
[M+CH3COO]- 469.191491 207.0
[M+Na-2H]- 431.152306 199.6
[M]+ 410.17709142 197.1
[M]- 410.17818858 197.1
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