CID 509923

Schembl7487222

Structural Information

Molecular Formula
C17H14N4OS3
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=NN=C(S3)NCCC4=CC=CS4
InChI
InChI=1S/C17H14N4OS3/c22-15(14-10-11-4-1-2-6-13(11)24-14)19-17-21-20-16(25-17)18-8-7-12-5-3-9-23-12/h1-6,9-10H,7-8H2,(H,18,20)(H,19,21,22)
InChIKey
WZSRLXGNBKSMOU-UHFFFAOYSA-N
Compound name
N-[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

386.033 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.04028 183.1
[M+Na]+ 409.02222 196.0
[M-H]- 385.02572 193.2
[M+NH4]+ 404.06682 199.8
[M+K]+ 424.99616 189.0
[M+H-H2O]+ 369.03026 178.8
[M+HCOO]- 431.03120 196.9
[M+CH3COO]- 445.04685 194.8
[M+Na-2H]- 407.00767 183.8
[M]+ 386.03245 190.1
[M]- 386.03355 190.1
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