CID 104189

Einecs 257-894-2

Structural Information

Molecular Formula
C9H11NO6S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)CCO)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO6S/c1-16-9-3-2-7(6-8(9)10(12)13)17(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3
InChIKey
XIPJCKZGPTYNFJ-UHFFFAOYSA-N
Compound name
2-(4-methoxy-3-nitrophenyl)sulfonylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

261.0307 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.037976 151.4
[M+Na]+ 284.019918 158.6
[M-H]- 260.023424 154.2
[M+NH4]+ 279.064523 166.9
[M+K]+ 299.993858 152.0
[M+H-H2O]+ 244.027960 149.9
[M+HCOO]- 306.028901 169.7
[M+CH3COO]- 320.044551 182.6
[M+Na-2H]- 282.005366 157.7
[M]+ 261.03015142 154.1
[M]- 261.03124858 154.1
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