CID 366571

4-(((4-methoxyphenyl)sulfonyl)methyl)benzoic acid

Structural Information

Molecular Formula
C15H14O5S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H14O5S/c1-20-13-6-8-14(9-7-13)21(18,19)10-11-2-4-12(5-3-11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKey
HKNUEQMMFNDGOF-UHFFFAOYSA-N
Compound name
4-[(4-methoxyphenyl)sulfonylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.05618 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06346 166.4
[M+Na]+ 329.04540 174.2
[M-H]- 305.04890 172.2
[M+NH4]+ 324.09000 180.7
[M+K]+ 345.01934 170.4
[M+H-H2O]+ 289.05344 159.3
[M+HCOO]- 351.05438 182.8
[M+CH3COO]- 365.07003 197.8
[M+Na-2H]- 327.03085 169.3
[M]+ 306.05563 170.8
[M]- 306.05673 170.8
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.