CID 155915

Alpha-1081

Structural Information

Molecular Formula
C19H20ClNO6S
SMILES
CC(C)(C(=O)NCCS(=O)(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C19H20ClNO6S/c1-19(2,18(23)21-11-12-28(24,25)26)27-16-9-5-14(6-10-16)17(22)13-3-7-15(20)8-4-13/h3-10H,11-12H2,1-2H3,(H,21,23)(H,24,25,26)
InChIKey
IYNIXDBLAVOMAW-UHFFFAOYSA-N
Compound name
2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

425.06998 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07726 195.7
[M+Na]+ 448.05920 205.3
[M+NH4]+ 443.10380 199.8
[M+K]+ 464.03314 199.7
[M-H]- 424.06270 195.8
[M+Na-2H]- 446.04465 200.6
[M]+ 425.06943 197.6
[M]- 425.07053 197.6
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.