CID 3070634

Brn 6010743

Structural Information

Molecular Formula
C21H23N5OS2
SMILES
CC1=CC=C(C=C1)NCC(CSC2=NN=C(S2)NCC3=CNC4=CC=CC=C43)O
InChI
InChI=1S/C21H23N5OS2/c1-14-6-8-16(9-7-14)22-12-17(27)13-28-21-26-25-20(29-21)24-11-15-10-23-19-5-3-2-4-18(15)19/h2-10,17,22-23,27H,11-13H2,1H3,(H,24,25)
InChIKey
PSCVXOOBOAAQJX-UHFFFAOYSA-N
Compound name
1-[[5-(1H-indol-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylanilino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1344 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14168 189.5
[M+Na]+ 448.12362 198.0
[M-H]- 424.12712 194.8
[M+NH4]+ 443.16822 199.8
[M+K]+ 464.09756 189.4
[M+H-H2O]+ 408.13166 182.6
[M+HCOO]- 470.13260 200.9
[M+CH3COO]- 484.14825 198.1
[M+Na-2H]- 446.10907 190.2
[M]+ 425.13385 193.4
[M]- 425.13495 193.4
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.