CID 3008579

2-[1-(5-ethyl-2-thienyl)-2-nitro-ethyl]sulfanylethanamine

Structural Information

Molecular Formula
C10H16N2O2S2
SMILES
CCC1=CC=C(S1)C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C10H16N2O2S2/c1-2-8-3-4-9(16-8)10(7-12(13)14)15-6-5-11/h3-4,10H,2,5-7,11H2,1H3
InChIKey
VXSUBAWYLROBDU-UHFFFAOYSA-N
Compound name
2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0653 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07258 155.9
[M+Na]+ 283.05452 161.0
[M-H]- 259.05802 158.3
[M+NH4]+ 278.09912 173.5
[M+K]+ 299.02846 152.5
[M+H-H2O]+ 243.06256 153.7
[M+HCOO]- 305.06350 169.7
[M+CH3COO]- 319.07915 190.2
[M+Na-2H]- 281.03997 155.4
[M]+ 260.06475 155.5
[M]- 260.06585 155.5
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.