CID 3008581

2-[1-(5-chloro-2-thienyl)-2-nitro-ethyl]sulfanylethanamine

Structural Information

Molecular Formula
C8H11ClN2O2S2
SMILES
C1=C(SC(=C1)Cl)C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C8H11ClN2O2S2/c9-8-2-1-6(15-8)7(5-11(12)13)14-4-3-10/h1-2,7H,3-5,10H2
InChIKey
YRWBEDSVMBETKK-UHFFFAOYSA-N
Compound name
2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.99506 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.00234 154.1
[M+Na]+ 288.98428 160.1
[M-H]- 264.98778 156.8
[M+NH4]+ 284.02888 172.1
[M+K]+ 304.95822 150.8
[M+H-H2O]+ 248.99232 153.5
[M+HCOO]- 310.99326 164.0
[M+CH3COO]- 325.00891 188.0
[M+Na-2H]- 286.96973 153.9
[M]+ 265.99451 154.7
[M]- 265.99561 154.7
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.