CID 44669136

1240405-74-6

Structural Information

Molecular Formula
C18H21NO6S
SMILES
CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2OC
InChI
InChI=1S/C18H21NO6S/c1-12(2)17(18(20)21)19-26(22,23)14-10-8-13(9-11-14)25-16-7-5-4-6-15(16)24-3/h4-12,17,19H,1-3H3,(H,20,21)
InChIKey
XVRJYMMZMYYTEE-UHFFFAOYSA-N
Compound name
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.10895 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.11623 185.2
[M+Na]+ 402.09817 189.5
[M-H]- 378.10167 190.1
[M+NH4]+ 397.14277 195.6
[M+K]+ 418.07211 187.1
[M+H-H2O]+ 362.10621 177.1
[M+HCOO]- 424.10715 199.5
[M+CH3COO]- 438.12280 215.9
[M+Na-2H]- 400.08362 185.7
[M]+ 379.10840 190.1
[M]- 379.10950 190.1
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.