CID 509925

Schembl7487672

Structural Information

Molecular Formula
C16H12N4OS3
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=NN=C(S3)NCC4=CC=CS4
InChI
InChI=1S/C16H12N4OS3/c21-14(13-8-10-4-1-2-6-12(10)23-13)18-16-20-19-15(24-16)17-9-11-5-3-7-22-11/h1-8H,9H2,(H,17,19)(H,18,20,21)
InChIKey
LUUVRZZKWRNZCN-UHFFFAOYSA-N
Compound name
N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

372.01733 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.02461 179.4
[M+Na]+ 395.00655 192.8
[M-H]- 371.01005 189.7
[M+NH4]+ 390.05115 196.7
[M+K]+ 410.98049 186.0
[M+H-H2O]+ 355.01459 175.3
[M+HCOO]- 417.01553 193.5
[M+CH3COO]- 431.03118 191.5
[M+Na-2H]- 392.99200 180.5
[M]+ 372.01678 186.1
[M]- 372.01788 186.1
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