CID 16227713

929975-13-3

Structural Information

Molecular Formula
C12H17NO5S
SMILES
CN(CCCC(=O)O)S(=O)(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C12H17NO5S/c1-13(9-3-4-12(14)15)19(16,17)11-7-5-10(18-2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKey
HYNZYPQDYZRQNH-UHFFFAOYSA-N
Compound name
4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.08273 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09001 162.1
[M+Na]+ 310.07195 168.1
[M-H]- 286.07545 165.6
[M+NH4]+ 305.11655 177.6
[M+K]+ 326.04589 166.6
[M+H-H2O]+ 270.07999 155.3
[M+HCOO]- 332.08093 179.3
[M+CH3COO]- 346.09658 200.1
[M+Na-2H]- 308.05740 164.4
[M]+ 287.08218 168.1
[M]- 287.08328 168.1
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.