CID 3008583

92503-44-1

Structural Information

Molecular Formula
C8H12N2O3S
SMILES
C1=COC(=C1)C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C8H12N2O3S/c9-3-5-14-8(6-10(11)12)7-2-1-4-13-7/h1-2,4,8H,3,5-6,9H2
InChIKey
GNCOJMNKQRHHFC-UHFFFAOYSA-N
Compound name
2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.05687 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.06415 146.3
[M+Na]+ 239.04609 151.5
[M-H]- 215.04959 149.9
[M+NH4]+ 234.09069 164.1
[M+K]+ 255.02003 146.5
[M+H-H2O]+ 199.05413 144.5
[M+HCOO]- 261.05507 166.3
[M+CH3COO]- 275.07072 180.4
[M+Na-2H]- 237.03154 150.0
[M]+ 216.05632 146.4
[M]- 216.05742 146.4
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

No patent data available for this compound.