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]+ 252.08013 163.0
[M+Na]+ 274.06207 169.9
[M-H]- 250.06557 165.5
[M+NH4]+ 269.10667 177.3
[M+K]+ 290.03601 162.9
[M+H-H2O]+ 234.07011 153.6
[M+HCOO]- 296.07105 178.1
[M+CH3COO]- 310.08670 201.0
[M+Na-2H]- 272.04752 164.7
[M]+ 251.07230 156.8
[M]- 251.07340 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.