CID 509870

Schembl7485187

Structural Information

Molecular Formula
C16H16N4O2S2
SMILES
C1CC(OC1)CNC2=NN=C(S2)NC(=O)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C16H16N4O2S2/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/h1-2,4,6,8,11H,3,5,7,9H2,(H,17,19)(H,18,20,21)
InChIKey
CQDLYUXXRUAJKF-UHFFFAOYSA-N
Compound name
N-[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

360.07147 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.07875 176.8
[M+Na]+ 383.06069 186.2
[M-H]- 359.06419 187.2
[M+NH4]+ 378.10529 192.8
[M+K]+ 399.03463 183.0
[M+H-H2O]+ 343.06873 171.9
[M+HCOO]- 405.06967 191.9
[M+CH3COO]- 419.08532 188.4
[M+Na-2H]- 381.04614 176.3
[M]+ 360.07092 181.4
[M]- 360.07202 181.4
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