CID 3070635

Brn 6015978

Structural Information

Molecular Formula
C21H23N5O2S2
SMILES
COC1=CC=CC=C1NCC(CSC2=NN=C(S2)NCC3=CNC4=CC=CC=C43)O
InChI
InChI=1S/C21H23N5O2S2/c1-28-19-9-5-4-8-18(19)23-12-15(27)13-29-21-26-25-20(30-21)24-11-14-10-22-17-7-3-2-6-16(14)17/h2-10,15,22-23,27H,11-13H2,1H3,(H,24,25)
InChIKey
DHVGMEQZDGSJKN-UHFFFAOYSA-N
Compound name
1-[[5-(1H-indol-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(2-methoxyanilino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.1293 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.13658 195.0
[M+Na]+ 464.11852 205.6
[M+NH4]+ 459.16312 201.4
[M+K]+ 480.09246 199.0
[M-H]- 440.12202 199.6
[M+Na-2H]- 462.10397 201.8
[M]+ 441.12875 198.5
[M]- 441.12985 198.5
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.