CID 7130659

867329-87-1

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)CCC(=O)O
InChI
InChI=1S/C13H19NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,15,16)
InChIKey
UJPDUPAQLUGRTG-UHFFFAOYSA-N
Compound name
3-[4-(diethylsulfamoyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1035 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11078 163.6
[M+Na]+ 308.09272 169.4
[M-H]- 284.09622 167.0
[M+NH4]+ 303.13732 179.3
[M+K]+ 324.06666 167.1
[M+H-H2O]+ 268.10076 156.9
[M+HCOO]- 330.10170 180.3
[M+CH3COO]- 344.11735 200.9
[M+Na-2H]- 306.07817 165.2
[M]+ 285.10295 168.6
[M]- 285.10405 168.6
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.