CID 3008570

2-[1-(3-chlorophenyl)-2-nitro-ethyl]sulfanylethanamine

Structural Information

Molecular Formula
C10H13ClN2O2S
SMILES
C1=CC(=CC(=C1)Cl)C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C10H13ClN2O2S/c11-9-3-1-2-8(6-9)10(7-13(14)15)16-5-4-12/h1-3,6,10H,4-5,7,12H2
InChIKey
JMZIGAJYKKANPT-UHFFFAOYSA-N
Compound name
2-[1-(3-chlorophenyl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.03864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04592 154.0
[M+Na]+ 283.02786 159.5
[M-H]- 259.03136 156.6
[M+NH4]+ 278.07246 170.4
[M+K]+ 299.00180 150.8
[M+H-H2O]+ 243.03590 153.0
[M+HCOO]- 305.03684 168.6
[M+CH3COO]- 319.05249 189.2
[M+Na-2H]- 281.01331 156.4
[M]+ 260.03809 154.6
[M]- 260.03919 154.6
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.