CID 3070631

86717-05-7

Structural Information

Molecular Formula
C20H20ClN5OS2
SMILES
C1=CC=C2C(=C1)C(=CN2)CNC3=NN=C(S3)SCC(CNC4=CC=CC=C4Cl)O
InChI
InChI=1S/C20H20ClN5OS2/c21-16-6-2-4-8-18(16)23-11-14(27)12-28-20-26-25-19(29-20)24-10-13-9-22-17-7-3-1-5-15(13)17/h1-9,14,22-23,27H,10-12H2,(H,24,25)
InChIKey
SKOLYKHPSBMNTB-UHFFFAOYSA-N
Compound name
1-(2-chloroanilino)-3-[[5-(1H-indol-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.07977 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.08705 191.7
[M+Na]+ 468.06899 201.0
[M-H]- 444.07249 197.1
[M+NH4]+ 463.11359 202.0
[M+K]+ 484.04293 191.8
[M+H-H2O]+ 428.07703 185.3
[M+HCOO]- 490.07797 198.8
[M+CH3COO]- 504.09362 200.2
[M+Na-2H]- 466.05444 192.4
[M]+ 445.07922 197.2
[M]- 445.08032 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

No patent data available for this compound.