CID 509426

Schembl7481814

Structural Information

Molecular Formula
C18H19N5O2S2
SMILES
C1CC(=O)N(C1)CCCNC2=NN=C(S2)NC(=O)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C18H19N5O2S2/c24-15-7-3-9-23(15)10-4-8-19-17-21-22-18(27-17)20-16(25)14-11-12-5-1-2-6-13(12)26-14/h1-2,5-6,11H,3-4,7-10H2,(H,19,21)(H,20,22,25)
InChIKey
GEFSKVMAKWPXMD-UHFFFAOYSA-N
Compound name
N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

401.09802 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.10530 188.4
[M+Na]+ 424.08724 197.5
[M-H]- 400.09074 196.9
[M+NH4]+ 419.13184 202.7
[M+K]+ 440.06118 192.3
[M+H-H2O]+ 384.09528 182.2
[M+HCOO]- 446.09622 202.3
[M+CH3COO]- 460.11187 198.5
[M+Na-2H]- 422.07269 186.0
[M]+ 401.09747 193.3
[M]- 401.09857 193.3
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