CID 15029

1432-65-1

Structural Information

Molecular Formula
C11H14N2O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C11H14N2O4S/c12-3-4-18-11(6-13(14)15)8-1-2-9-10(5-8)17-7-16-9/h1-2,5,11H,3-4,6-7,12H2
InChIKey
CHZVOWULGLEFFS-UHFFFAOYSA-N
Compound name
2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0674 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.074676 158.0
[M+Na]+ 293.056618 162.9
[M-H]- 269.060124 162.8
[M+NH4]+ 288.101223 173.3
[M+K]+ 309.030558 158.2
[M+H-H2O]+ 253.064660 156.4
[M+HCOO]- 315.065601 174.9
[M+CH3COO]- 329.081251 190.8
[M+Na-2H]- 291.042066 163.3
[M]+ 270.06685142 159.2
[M]- 270.06794858 159.2
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

No patent data available for this compound.