CID 3008572

2-[1-(3,4-dichloro-phenyl)-2-nitro-ethylsulfanyl]-ethylamine

Structural Information

Molecular Formula
C10H12Cl2N2O2S
SMILES
C1=CC(=C(C=C1C(C[N+](=O)[O-])SCCN)Cl)Cl
InChI
InChI=1S/C10H12Cl2N2O2S/c11-8-2-1-7(5-9(8)12)10(6-14(15)16)17-4-3-13/h1-2,5,10H,3-4,6,13H2
InChIKey
FKGRURNQNOQZGH-UHFFFAOYSA-N
Compound name
2-[1-(3,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.99966 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.00694 160.0
[M+Na]+ 316.98888 166.2
[M-H]- 292.99238 162.1
[M+NH4]+ 312.03348 175.7
[M+K]+ 332.96282 156.6
[M+H-H2O]+ 276.99692 160.3
[M+HCOO]- 338.99786 169.5
[M+CH3COO]- 353.01351 194.8
[M+Na-2H]- 314.97433 161.0
[M]+ 293.99911 162.0
[M]- 294.00021 162.0
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.