CID 3539197

1008965-37-4

Structural Information

Molecular Formula
C18H21NO6S2
SMILES
COC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NC(CCSC)C(=O)O
InChI
InChI=1S/C18H21NO6S2/c1-24-16-5-3-4-6-17(16)25-13-7-9-14(10-8-13)27(22,23)19-15(18(20)21)11-12-26-2/h3-10,15,19H,11-12H2,1-2H3,(H,20,21)
InChIKey
ZINZJWYAJXCTMR-UHFFFAOYSA-N
Compound name
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.08102 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.08830 192.1
[M+Na]+ 434.07024 196.1
[M-H]- 410.07374 196.0
[M+NH4]+ 429.11484 201.3
[M+K]+ 450.04418 191.2
[M+H-H2O]+ 394.07828 183.8
[M+HCOO]- 456.07922 201.8
[M+CH3COO]- 470.09487 219.0
[M+Na-2H]- 432.05569 192.9
[M]+ 411.08047 198.0
[M]- 411.08157 198.0
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.