CID 3018874

79817-52-0

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 155.0
[M+Na]+ 298.03558 165.5
[M+NH4]+ 293.08018 160.6
[M+K]+ 314.00952 162.7
[M-H]- 274.03908 155.2
[M+Na-2H]- 296.02103 158.5
[M]+ 275.04581 156.7
[M]- 275.04691 156.7
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