CID 3008560

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

Structural Information

Molecular Formula
C10H13N3O4S
SMILES
C1=CC(=CC=C1C(C[N+](=O)[O-])SCCN)[N+](=O)[O-]
InChI
InChI=1S/C10H13N3O4S/c11-5-6-18-10(7-12(14)15)8-1-3-9(4-2-8)13(16)17/h1-4,10H,5-7,11H2
InChIKey
XTDZOFMORNIQPO-UHFFFAOYSA-N
Compound name
2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.06268 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06996 157.7
[M+Na]+ 294.05190 160.7
[M-H]- 270.05540 159.9
[M+NH4]+ 289.09650 171.0
[M+K]+ 310.02584 149.5
[M+H-H2O]+ 254.05994 158.9
[M+HCOO]- 316.06088 176.9
[M+CH3COO]- 330.07653 187.6
[M+Na-2H]- 292.03735 162.1
[M]+ 271.06213 154.0
[M]- 271.06323 154.0
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.