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]+ 312.126416 169.4
[M+Na]+ 334.108358 171.4
[M-H]- 310.111864 173.2
[M+NH4]+ 329.152963 180.7
[M+K]+ 350.082298 173.0
[M+H-H2O]+ 294.116400 162.3
[M+HCOO]- 356.117341 179.7
[M+CH3COO]- 370.132991 198.9
[M+Na-2H]- 332.093806 169.5
[M]+ 311.11859142 165.1
[M]- 311.11968858 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.