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 180.0
[M+Na]+ 512.01849 191.8
[M-H]- 488.02199 187.9
[M+NH4]+ 507.06309 192.1
[M+K]+ 527.99243 176.5
[M+H-H2O]+ 472.02653 180.0
[M+HCOO]- 534.02747 190.5
[M+CH3COO]- 548.04312 191.0
[M+Na-2H]- 510.00394 183.8
[M]+ 489.02872 201.6
[M]- 489.02982 201.6
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.