CID 3008578

2-[1-(2-fluoro-5-nitro-phenyl)-2-nitro-ethyl]sulfanylethanamine

Structural Information

Molecular Formula
C10H12FN3O4S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(C[N+](=O)[O-])SCCN)F
InChI
InChI=1S/C10H12FN3O4S/c11-9-2-1-7(14(17)18)5-8(9)10(6-13(15)16)19-4-3-12/h1-2,5,10H,3-4,6,12H2
InChIKey
DEPKXLLSTVIPCP-UHFFFAOYSA-N
Compound name
2-[1-(2-fluoro-5-nitrophenyl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.05325 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06053 158.7
[M+Na]+ 312.04247 162.6
[M-H]- 288.04597 159.9
[M+NH4]+ 307.08707 171.6
[M+K]+ 328.01641 151.0
[M+H-H2O]+ 272.05051 159.3
[M+HCOO]- 334.05145 177.0
[M+CH3COO]- 348.06710 191.3
[M+Na-2H]- 310.02792 162.2
[M]+ 289.05270 154.4
[M]- 289.05380 154.4
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.