CID 110153

68400-02-2

Structural Information

Molecular Formula
C9H13NO4S
SMILES
COC1=C(C=C(C=C1)N)S(=O)(=O)CCO
InChI
InChI=1S/C9H13NO4S/c1-14-8-3-2-7(10)6-9(8)15(12,13)5-4-11/h2-3,6,11H,4-5,10H2,1H3
InChIKey
PPZPNXZSZRZLJY-UHFFFAOYSA-N
Compound name
2-(5-amino-2-methoxyphenyl)sulfonylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

231.05653 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06381 147.2
[M+Na]+ 254.04575 155.5
[M-H]- 230.04925 149.5
[M+NH4]+ 249.09035 164.6
[M+K]+ 270.01969 152.3
[M+H-H2O]+ 214.05379 141.5
[M+HCOO]- 276.05473 164.9
[M+CH3COO]- 290.07038 186.2
[M+Na-2H]- 252.03120 150.7
[M]+ 231.05598 150.1
[M]- 231.05708 150.1
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