CID 3017110

58480-38-9

Structural Information

Molecular Formula
C9H11NO6S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCCCS(=O)(=O)O
InChI
InChI=1S/C9H11NO6S/c11-10(12)8-2-4-9(5-3-8)16-6-1-7-17(13,14)15/h2-5H,1,6-7H2,(H,13,14,15)
InChIKey
AJJHQLACRXQNLK-UHFFFAOYSA-N
Compound name
3-(4-nitrophenoxy)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

261.0307 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.037976 152.1
[M+Na]+ 284.019918 158.5
[M-H]- 260.023424 154.5
[M+NH4]+ 279.064523 167.3
[M+K]+ 299.993858 151.8
[M+H-H2O]+ 244.027960 150.4
[M+HCOO]- 306.028901 170.4
[M+CH3COO]- 320.044551 181.5
[M+Na-2H]- 282.005366 158.9
[M]+ 261.03015142 154.4
[M]- 261.03124858 154.4
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