CID 509809

Schembl7479890

Structural Information

Molecular Formula
C21H18N4OS2
SMILES
C1CC(C2=CC=CC=C2C1)NC3=NN=C(S3)NC(=O)C4=CC5=CC=CC=C5S4
InChI
InChI=1S/C21H18N4OS2/c26-19(18-12-14-7-2-4-11-17(14)27-18)23-21-25-24-20(28-21)22-16-10-5-8-13-6-1-3-9-15(13)16/h1-4,6-7,9,11-12,16H,5,8,10H2,(H,22,24)(H,23,25,26)
InChIKey
JWJQJOZFTCWCGG-UHFFFAOYSA-N
Compound name
N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

406.0922 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09948 186.0
[M+Na]+ 429.08142 195.3
[M-H]- 405.08492 195.4
[M+NH4]+ 424.12602 200.3
[M+K]+ 445.05536 188.1
[M+H-H2O]+ 389.08946 179.6
[M+HCOO]- 451.09040 198.8
[M+CH3COO]- 465.10605 196.0
[M+Na-2H]- 427.06687 188.4
[M]+ 406.09165 188.7
[M]- 406.09275 188.7
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