CID 10273919

Schembl12372007

Structural Information

Molecular Formula
C21H16N2O4S2
SMILES
CC1=CC=CC=C1S(=O)(=O)NC2=C(SC(=C2)C3=CC=CC4=C3N=CC=C4)C(=O)O
InChI
InChI=1S/C21H16N2O4S2/c1-13-6-2-3-10-18(13)29(26,27)23-16-12-17(28-20(16)21(24)25)15-9-4-7-14-8-5-11-22-19(14)15/h2-12,23H,1H3,(H,24,25)
InChIKey
KUTYVKIVEHCFFR-UHFFFAOYSA-N
Compound name
3-[(2-methylphenyl)sulfonylamino]-5-quinolin-8-ylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

424.05515 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.06243 197.5
[M+Na]+ 447.04437 207.3
[M-H]- 423.04787 206.2
[M+NH4]+ 442.08897 208.6
[M+K]+ 463.01831 200.0
[M+H-H2O]+ 407.05241 190.3
[M+HCOO]- 469.05335 209.6
[M+CH3COO]- 483.06900 207.1
[M+Na-2H]- 445.02982 200.5
[M]+ 424.05460 202.9
[M]- 424.05570 202.9
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

patents stripe