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 203.2
[M+Na]+ 491.01089 213.1
[M+NH4]+ 486.05549 207.7
[M+K]+ 506.98483 207.3
[M-H]- 467.01439 205.2
[M+Na-2H]- 488.99634 208.4
[M]+ 468.02112 206.0
[M]- 468.02222 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.