CID 3008554

2-(2-nitro-1-phenyl-ethyl)sulfanylethanamine

Structural Information

Molecular Formula
C10H14N2O2S
SMILES
C1=CC=C(C=C1)C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C10H14N2O2S/c11-6-7-15-10(8-12(13)14)9-4-2-1-3-5-9/h1-5,10H,6-8,11H2
InChIKey
QNEWBHJXTWACSD-UHFFFAOYSA-N
Compound name
2-(2-nitro-1-phenylethyl)sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.0776 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08488 147.6
[M+Na]+ 249.06682 152.0
[M-H]- 225.07032 150.1
[M+NH4]+ 244.11142 164.4
[M+K]+ 265.04076 144.8
[M+H-H2O]+ 209.07486 145.2
[M+HCOO]- 271.07580 166.8
[M+CH3COO]- 285.09145 184.3
[M+Na-2H]- 247.05227 151.3
[M]+ 226.07705 145.9
[M]- 226.07815 145.9
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.