CID 3008580

2-[2-nitro-1-(2-thienyl)propyl]sulfanylethanamine

Structural Information

Molecular Formula
C9H14N2O2S2
SMILES
CC(C(C1=CC=CS1)SCCN)[N+](=O)[O-]
InChI
InChI=1S/C9H14N2O2S2/c1-7(11(12)13)9(15-6-4-10)8-3-2-5-14-8/h2-3,5,7,9H,4,6,10H2,1H3
InChIKey
HYTCXKRHMRWOIE-UHFFFAOYSA-N
Compound name
2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.04967 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05695 152.3
[M+Na]+ 269.03889 156.6
[M-H]- 245.04239 154.6
[M+NH4]+ 264.08349 170.0
[M+K]+ 285.01283 149.0
[M+H-H2O]+ 229.04693 150.0
[M+HCOO]- 291.04787 165.3
[M+CH3COO]- 305.06352 186.9
[M+Na-2H]- 267.02434 151.7
[M]+ 246.04912 150.6
[M]- 246.05022 150.6
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.