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

5
Patents

261.0307 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.03798 151.4
[M+Na]+ 284.01992 158.6
[M-H]- 260.02342 154.2
[M+NH4]+ 279.06452 166.9
[M+K]+ 299.99386 152.0
[M+H-H2O]+ 244.02796 149.9
[M+HCOO]- 306.02890 169.7
[M+CH3COO]- 320.04455 182.6
[M+Na-2H]- 282.00537 157.7
[M]+ 261.03015 154.1
[M]- 261.03125 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