CID 3008561

4-[1-(2-aminoethylsulfanyl)-2-nitro-ethyl]benzonitrile

Structural Information

Molecular Formula
C11H13N3O2S
SMILES
C1=CC(=CC=C1C#N)C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C11H13N3O2S/c12-5-6-17-11(8-14(15)16)10-3-1-9(7-13)2-4-10/h1-4,11H,5-6,8,12H2
InChIKey
COBHNTGZTGIPDF-UHFFFAOYSA-N
Compound name
4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.07285 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.080126 163.0
[M+Na]+ 274.062068 169.9
[M-H]- 250.065574 165.5
[M+NH4]+ 269.106673 177.3
[M+K]+ 290.036008 162.9
[M+H-H2O]+ 234.070110 153.6
[M+HCOO]- 296.071051 178.1
[M+CH3COO]- 310.086701 201.0
[M+Na-2H]- 272.047516 164.7
[M]+ 251.07230142 156.8
[M]- 251.07339858 156.8
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.