CID 3054247

71013-58-6

Structural Information

Molecular Formula
C19H17ClN2O6S2
SMILES
COC(=O)CC1=C(N=C(S1)NC(C2=CC=C(C=C2)O)S(=O)(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H17ClN2O6S2/c1-28-16(24)10-15-17(11-2-6-13(20)7-3-11)21-19(29-15)22-18(30(25,26)27)12-4-8-14(23)9-5-12/h2-9,18,23H,10H2,1H3,(H,21,22)(H,25,26,27)
InChIKey
OMMDQMOAJKLGHL-UHFFFAOYSA-N
Compound name
[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-(4-hydroxyphenyl)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.02167 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.02895 201.7
[M+Na]+ 491.01089 208.6
[M-H]- 467.01439 208.2
[M+NH4]+ 486.05549 210.0
[M+K]+ 506.98483 202.2
[M+H-H2O]+ 451.01893 195.6
[M+HCOO]- 513.01987 206.7
[M+CH3COO]- 527.03552 223.7
[M+Na-2H]- 488.99634 201.1
[M]+ 468.02112 208.5
[M]- 468.02222 208.5
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.