CID 3070632

Brn 6013542

Structural Information

Molecular Formula
C20H20BrN5OS2
SMILES
C1=CC=C2C(=C1)C(=CN2)CNC3=NN=C(S3)SCC(CNC4=CC=C(C=C4)Br)O
InChI
InChI=1S/C20H20BrN5OS2/c21-14-5-7-15(8-6-14)22-11-16(27)12-28-20-26-25-19(29-20)24-10-13-9-23-18-4-2-1-3-17(13)18/h1-9,16,22-23,27H,10-12H2,(H,24,25)
InChIKey
HLAVCTFBALBVDX-UHFFFAOYSA-N
Compound name
1-(4-bromoanilino)-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

489.02927 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.03655 186.1
[M+Na]+ 512.01849 188.4
[M+NH4]+ 507.06309 189.8
[M+K]+ 527.99243 187.7
[M-H]- 488.02199 189.2
[M+Na-2H]- 510.00394 190.4
[M]+ 489.02872 186.9
[M]- 489.02982 186.9
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.