CID 3070630

Brn 6006853

Structural Information

Molecular Formula
C20H21N5OS2
SMILES
C1=CC=C(C=C1)NCC(CSC2=NN=C(S2)NCC3=CNC4=CC=CC=C43)O
InChI
InChI=1S/C20H21N5OS2/c26-16(12-21-15-6-2-1-3-7-15)13-27-20-25-24-19(28-20)23-11-14-10-22-18-9-5-4-8-17(14)18/h1-10,16,21-22,26H,11-13H2,(H,23,24)
InChIKey
ZNSWVRAXWFWTFQ-UHFFFAOYSA-N
Compound name
1-anilino-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

411.11874 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.12602 186.1
[M+Na]+ 434.10796 197.2
[M+NH4]+ 429.15256 193.3
[M+K]+ 450.08190 190.1
[M-H]- 410.11146 191.2
[M+Na-2H]- 432.09341 193.9
[M]+ 411.11819 189.8
[M]- 411.11929 189.8
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.