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 193.4
[M+Na]+ 448.05920 199.0
[M-H]- 424.06270 198.8
[M+NH4]+ 443.10380 203.2
[M+K]+ 464.03314 194.4
[M+H-H2O]+ 408.06724 186.8
[M+HCOO]- 470.06818 202.9
[M+CH3COO]- 484.08383 220.5
[M+Na-2H]- 446.04465 195.7
[M]+ 425.06943 200.3
[M]- 425.07053 200.3
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.