CID 3342298

Cts-1027

Structural Information

Molecular Formula
C19H20ClNO6S
SMILES
C1COCCC1(CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C(=O)NO
InChI
InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
InChIKey
ROSNVSQTEGHUKU-UHFFFAOYSA-N
Compound name
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxyoxane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

810
Patents

425.06998 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07726 192.7
[M+Na]+ 448.05920 197.6
[M-H]- 424.06270 201.0
[M+NH4]+ 443.10380 202.7
[M+K]+ 464.03314 194.3
[M+H-H2O]+ 408.06724 185.6
[M+HCOO]- 470.06818 201.0
[M+CH3COO]- 484.08383 217.2
[M+Na-2H]- 446.04465 196.9
[M]+ 425.06943 195.9
[M]- 425.07053 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe