CID 67310

1,3-dimethyl 5-sulfoisophthalate

Structural Information

Molecular Formula

C₁₀H₁₀O₇S

SMILES

COC(=O)C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)OC

InChI

InChI=1S/C10H10O7S/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)

InChIKey

HTXMGVTWXZBZNC-UHFFFAOYSA-N

Compound name

3,5-bis(methoxycarbonyl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 6124
Patents: 274.0147 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.02198	153.1
[M+Na]+	297.00392	161.2
[M-H]-	273.00742	156.0
[M+NH4]+	292.04852	168.9
[M+K]+	312.97786	160.2
[M+H-H2O]+	257.01196	147.4
[M+HCOO]-	319.01290	169.1
[M+CH3COO]-	333.02855	190.1
[M+Na-2H]-	294.98937	155.3
[M]+	274.01415	159.8
[M]-	274.01525	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe