CID 603015

7028-79-7

Structural Information

Molecular Formula
C11H12O5S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C11H12O5S/c1-17(15,16)9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey
LOIRMIGGBFNYOZ-UHFFFAOYSA-N
Compound name
4-(4-methylsulfonylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

256.04056 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04784 152.6
[M+Na]+ 279.02978 159.9
[M-H]- 255.03328 155.1
[M+NH4]+ 274.07438 169.0
[M+K]+ 295.00372 157.2
[M+H-H2O]+ 239.03782 146.9
[M+HCOO]- 301.03876 167.9
[M+CH3COO]- 315.05441 188.7
[M+Na-2H]- 277.01523 154.4
[M]+ 256.04001 156.5
[M]- 256.04111 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe