CID 509904

Schembl7483525

Structural Information

Molecular Formula
C22H16N4OS2
SMILES
C1=CC=C2C(=C1)C=CC=C2CNC3=NN=C(S3)NC(=O)C4=CC5=CC=CC=C5S4
InChI
InChI=1S/C22H16N4OS2/c27-20(19-12-15-7-2-4-11-18(15)28-19)24-22-26-25-21(29-22)23-13-16-9-5-8-14-6-1-3-10-17(14)16/h1-12H,13H2,(H,23,25)(H,24,26,27)
InChIKey
UUOQJWFDUIGPRA-UHFFFAOYSA-N
Compound name
N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

416.07657 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.08385 190.4
[M+Na]+ 439.06579 202.2
[M-H]- 415.06929 201.0
[M+NH4]+ 434.11039 204.6
[M+K]+ 455.03973 194.2
[M+H-H2O]+ 399.07383 183.8
[M+HCOO]- 461.07477 206.8
[M+CH3COO]- 475.09042 201.4
[M+Na-2H]- 437.05124 194.7
[M]+ 416.07602 197.2
[M]- 416.07712 197.2
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