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

6
Patents

410.17764 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.18492 199.6
[M+Na]+ 433.16686 203.2
[M-H]- 409.17036 208.0
[M+NH4]+ 428.21146 209.1
[M+K]+ 449.14080 202.2
[M+H-H2O]+ 393.17490 189.7
[M+HCOO]- 455.17584 214.0
[M+CH3COO]- 469.19149 207.0
[M+Na-2H]- 431.15231 199.6
[M]+ 410.17709 197.1
[M]- 410.17819 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