CID 4605720

400863-72-1

Structural Information

Molecular Formula
C24H24N6O3S2
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C4=C(S3)N=C5CCCCC5=C4)N)C
InChI
InChI=1S/C24H24N6O3S2/c1-13-11-14(2)27-24(26-13)30-35(32,33)17-9-7-16(8-10-17)28-22(31)21-20(25)18-12-15-5-3-4-6-19(15)29-23(18)34-21/h7-12H,3-6,25H2,1-2H3,(H,28,31)(H,26,27,30)
InChIKey
RILFPJXTAMAKJS-UHFFFAOYSA-N
Compound name
3-amino-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-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

508.13513 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.14241 213.0
[M+Na]+ 531.12435 221.1
[M-H]- 507.12785 219.9
[M+NH4]+ 526.16895 219.0
[M+K]+ 547.09829 213.2
[M+H-H2O]+ 491.13239 204.9
[M+HCOO]- 553.13333 221.2
[M+CH3COO]- 567.14898 219.7
[M+Na-2H]- 529.10980 217.6
[M]+ 508.13458 215.7
[M]- 508.13568 215.7
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.