CID 3054250

71013-61-1

Structural Information

Molecular Formula
C21H22ClN3O5S2
SMILES
CN(C)C1=CC=C(C=C1)C(NC2=NC(=C(S2)CC(=O)OC)C3=CC=C(C=C3)Cl)S(=O)(=O)O
InChI
InChI=1S/C21H22ClN3O5S2/c1-25(2)16-10-6-14(7-11-16)20(32(27,28)29)24-21-23-19(13-4-8-15(22)9-5-13)17(31-21)12-18(26)30-3/h4-11,20H,12H2,1-3H3,(H,23,24)(H,27,28,29)
InChIKey
AGYFMFMVMYGBSL-UHFFFAOYSA-N
Compound name
[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-[4-(dimethylamino)phenyl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.06894 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.07622 211.0
[M+Na]+ 518.05816 220.5
[M+NH4]+ 513.10276 215.8
[M+K]+ 534.03210 214.3
[M-H]- 494.06166 214.4
[M+Na-2H]- 516.04361 217.0
[M]+ 495.06839 214.3
[M]- 495.06949 214.3
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.