CID 2554519

3-[4-(azepane-1-sulfonyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C15H21NO4S
SMILES
C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)O
InChI
InChI=1S/C15H21NO4S/c17-15(18)10-7-13-5-8-14(9-6-13)21(19,20)16-11-3-1-2-4-12-16/h5-6,8-9H,1-4,7,10-12H2,(H,17,18)
InChIKey
XSYFXXZHIBXOBW-UHFFFAOYSA-N
Compound name
3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.11914 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12642 169.4
[M+Na]+ 334.10836 171.4
[M-H]- 310.11186 173.2
[M+NH4]+ 329.15296 180.7
[M+K]+ 350.08230 173.0
[M+H-H2O]+ 294.11640 162.3
[M+HCOO]- 356.11734 179.7
[M+CH3COO]- 370.13299 198.9
[M+Na-2H]- 332.09381 169.5
[M]+ 311.11859 165.1
[M]- 311.11969 165.1
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.