CID 3070633

Brn 6012603

Structural Information

Molecular Formula
C21H23N5OS2
SMILES
CC1=CC=CC=C1NCC(CSC2=NN=C(S2)NCC3=CNC4=CC=CC=C43)O
InChI
InChI=1S/C21H23N5OS2/c1-14-6-2-4-8-18(14)23-12-16(27)13-28-21-26-25-20(29-21)24-11-15-10-22-19-9-5-3-7-17(15)19/h2-10,16,22-23,27H,11-13H2,1H3,(H,24,25)
InChIKey
LQXKAFANMJCRPD-UHFFFAOYSA-N
Compound name
1-[[5-(1H-indol-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(2-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 191.6
[M+Na]+ 448.12362 202.8
[M+NH4]+ 443.16822 198.7
[M+K]+ 464.09756 195.6
[M-H]- 424.12712 196.8
[M+Na-2H]- 446.10907 198.9
[M]+ 425.13385 195.4
[M]- 425.13495 195.4
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.