CID 509340

Schembl7488505

Structural Information

Molecular Formula
C20H25N5OS2
SMILES
C1CCC(CC1)NCCCNC2=NN=C(S2)NC(=O)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C20H25N5OS2/c26-18(17-13-14-7-4-5-10-16(14)27-17)23-20-25-24-19(28-20)22-12-6-11-21-15-8-2-1-3-9-15/h4-5,7,10,13,15,21H,1-3,6,8-9,11-12H2,(H,22,24)(H,23,25,26)
InChIKey
XLOWRCJNWQAUSB-UHFFFAOYSA-N
Compound name
N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

415.15005 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15733 186.9
[M+Na]+ 438.13927 192.2
[M-H]- 414.14277 194.3
[M+NH4]+ 433.18387 199.2
[M+K]+ 454.11321 185.6
[M+H-H2O]+ 398.14731 179.3
[M+HCOO]- 460.14825 199.5
[M+CH3COO]- 474.16390 195.3
[M+Na-2H]- 436.12472 187.8
[M]+ 415.14950 187.6
[M]- 415.15060 187.6
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