CID 130005364

Sodium 5-acetamido-2-methylbenzene-1-sulfinate

Structural Information

Molecular Formula
C9H11NO3S
SMILES
CC1=C(C=C(C=C1)NC(=O)C)S(=O)O
InChI
InChI=1S/C9H11NO3S/c1-6-3-4-8(10-7(2)11)5-9(6)14(12)13/h3-5H,1-2H3,(H,10,11)(H,12,13)
InChIKey
LUKQWPFCYPRVJU-UHFFFAOYSA-N
Compound name
5-acetamido-2-methylbenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

213.04596 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.053236 143.0
[M+Na]+ 236.035178 150.7
[M-H]- 212.038684 145.9
[M+NH4]+ 231.079783 161.4
[M+K]+ 252.009118 148.0
[M+H-H2O]+ 196.043220 137.2
[M+HCOO]- 258.044161 160.6
[M+CH3COO]- 272.059811 185.3
[M+Na-2H]- 234.020626 144.3
[M]+ 213.04541142 144.7
[M]- 213.04650858 144.7
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