CID 3008577

2-[1-(2-fluorophenyl)-2-nitro-ethyl]sulfanylethanamine

Structural Information

Molecular Formula
C10H13FN2O2S
SMILES
C1=CC=C(C(=C1)C(C[N+](=O)[O-])SCCN)F
InChI
InChI=1S/C10H13FN2O2S/c11-9-4-2-1-3-8(9)10(7-13(14)15)16-6-5-12/h1-4,10H,5-7,12H2
InChIKey
VHMFRSLWBXSGQF-UHFFFAOYSA-N
Compound name
2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.06818 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07546 149.1
[M+Na]+ 267.05740 154.3
[M-H]- 243.06090 150.5
[M+NH4]+ 262.10200 165.4
[M+K]+ 283.03134 146.7
[M+H-H2O]+ 227.06544 145.9
[M+HCOO]- 289.06638 167.2
[M+CH3COO]- 303.08203 188.1
[M+Na-2H]- 265.04285 151.6
[M]+ 244.06763 146.6
[M]- 244.06873 146.6
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.