CID 3621987

476484-02-3

Structural Information

Molecular Formula
C18H14Br3N3OS
SMILES
C1CCC2=NC3=C(C=C2C1)C(=C(S3)C(=O)NC4=C(C=C(C=C4Br)Br)Br)N
InChI
InChI=1S/C18H14Br3N3OS/c19-9-6-11(20)15(12(21)7-9)24-17(25)16-14(22)10-5-8-3-1-2-4-13(8)23-18(10)26-16/h5-7H,1-4,22H2,(H,24,25)
InChIKey
CYIMOKSMUQNMRX-UHFFFAOYSA-N
Compound name
3-amino-N-(2,4,6-tribromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.84076 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.84804 165.3
[M+Na]+ 579.82998 172.3
[M-H]- 555.83348 172.3
[M+NH4]+ 574.87458 177.0
[M+K]+ 595.80392 157.4
[M+H-H2O]+ 539.83802 179.4
[M+HCOO]- 601.83896 171.2
[M+CH3COO]- 615.85461 174.5
[M+Na-2H]- 577.81543 167.9
[M]+ 556.84021 206.0
[M]- 556.84131 206.0
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.