CID 20249627

Schembl2227316

Structural Information

Molecular Formula

C₈H₁₀O₄S

SMILES

CC1=C(C(=C(C=C1)S(=O)(=O)O)O)C

InChI

InChI=1S/C8H10O4S/c1-5-3-4-7(13(10,11)12)8(9)6(5)2/h3-4,9H,1-2H3,(H,10,11,12)

InChIKey

QMCLSDFMANMHLD-UHFFFAOYSA-N

Compound name

2-hydroxy-3,4-dimethylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 202.02998 Da
Monoisotopic Mass: 1.6
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]+	203.037256	137.8
[M+Na]+	225.019198	147.9
[M-H]-	201.022704	140.0
[M+NH4]+	220.063803	156.6
[M+K]+	240.993138	144.6
[M+H-H2O]+	185.027240	133.3
[M+HCOO]-	247.028181	153.9
[M+CH3COO]-	261.043831	177.5
[M+Na-2H]-	223.004646	141.2
[M]+	202.02943142	140.7
[M]-	202.03052858	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe