CID 509833

Schembl7482803

Structural Information

Molecular Formula
C19H21N5O3S2
SMILES
CCOC(=O)N1CCC(CC1)NC2=NN=C(S2)NC(=O)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C19H21N5O3S2/c1-2-27-19(26)24-9-7-13(8-10-24)20-17-22-23-18(29-17)21-16(25)15-11-12-5-3-4-6-14(12)28-15/h3-6,11,13H,2,7-10H2,1H3,(H,20,22)(H,21,23,25)
InChIKey
JIHCSKVBPQWIHG-UHFFFAOYSA-N
Compound name
ethyl 4-[[5-(1-benzothiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

431.10858 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.11586 194.1
[M+Na]+ 454.09780 200.8
[M-H]- 430.10130 201.2
[M+NH4]+ 449.14240 204.8
[M+K]+ 470.07174 195.6
[M+H-H2O]+ 414.10584 186.9
[M+HCOO]- 476.10678 204.3
[M+CH3COO]- 490.12243 202.5
[M+Na-2H]- 452.08325 193.0
[M]+ 431.10803 197.2
[M]- 431.10913 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