CID 170278

40139-96-6

Structural Information

Molecular Formula
C15H16O9S
SMILES
CC(COC(=O)C(=C)C)OC(=O)C1=C(C(=CC=C1)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C15H16O9S/c1-8(2)14(18)23-7-9(3)24-15(19)10-5-4-6-11(25(20,21)22)12(10)13(16)17/h4-6,9H,1,7H2,2-3H3,(H,16,17)(H,20,21,22)
InChIKey
WYCPESNTKVDAFE-UHFFFAOYSA-N
Compound name
2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]-6-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

372.0515 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05878 175.6
[M+Na]+ 395.04072 179.9
[M-H]- 371.04422 176.0
[M+NH4]+ 390.08532 185.7
[M+K]+ 411.01466 179.2
[M+H-H2O]+ 355.04876 169.4
[M+HCOO]- 417.04970 186.1
[M+CH3COO]- 431.06535 208.5
[M+Na-2H]- 393.02617 173.0
[M]+ 372.05095 181.8
[M]- 372.05205 181.8
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

patents stripe