CID 3018874

Sodium 3-(4-methyl-2-nitrophenoxy)propanesulphonate

Structural Information

Molecular Formula
C10H13NO6S
SMILES
CC1=CC(=C(C=C1)OCCCS(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H13NO6S/c1-8-3-4-10(9(7-8)11(12)13)17-5-2-6-18(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,14,15,16)
InChIKey
USOXFCZQOCMJEH-UHFFFAOYSA-N
Compound name
3-(4-methyl-2-nitrophenoxy)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

275.04636 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.05364 156.0
[M+Na]+ 298.03558 162.8
[M-H]- 274.03908 158.6
[M+NH4]+ 293.08018 171.0
[M+K]+ 314.00952 156.0
[M+H-H2O]+ 258.04362 154.4
[M+HCOO]- 320.04456 174.0
[M+CH3COO]- 334.06021 185.7
[M+Na-2H]- 296.02103 161.8
[M]+ 275.04581 159.1
[M]- 275.04691 159.1
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