CID 3008575

2-[1-(4-bromophenyl)-2-nitro-ethyl]sulfanylethanamine

Structural Information

Molecular Formula
C10H13BrN2O2S
SMILES
C1=CC(=CC=C1C(C[N+](=O)[O-])SCCN)Br
InChI
InChI=1S/C10H13BrN2O2S/c11-9-3-1-8(2-4-9)10(7-13(14)15)16-6-5-12/h1-4,10H,5-7,12H2
InChIKey
GDVGJTDFBJEQBZ-UHFFFAOYSA-N
Compound name
2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.9881 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.99538 152.4
[M+Na]+ 326.97732 161.0
[M-H]- 302.98082 157.7
[M+NH4]+ 322.02192 170.1
[M+K]+ 342.95126 144.5
[M+H-H2O]+ 286.98536 155.0
[M+HCOO]- 348.98630 169.3
[M+CH3COO]- 363.00195 195.0
[M+Na-2H]- 324.96277 157.1
[M]+ 303.98755 170.2
[M]- 303.98865 170.2
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.