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
2
Annotation Hits

0
References

31
Patents

372.0515 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.058776 175.6
[M+Na]+ 395.040718 179.9
[M-H]- 371.044224 176.0
[M+NH4]+ 390.085323 185.7
[M+K]+ 411.014658 179.2
[M+H-H2O]+ 355.048760 169.4
[M+HCOO]- 417.049701 186.1
[M+CH3COO]- 431.065351 208.5
[M+Na-2H]- 393.026166 173.0
[M]+ 372.05095142 181.8
[M]- 372.05204858 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