CID 3008576

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

Structural Information

Molecular Formula
C10H12BrN3O4S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(C[N+](=O)[O-])SCCN)Br
InChI
InChI=1S/C10H12BrN3O4S/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
WARJQCOJAHWCGG-UHFFFAOYSA-N
Compound name
2-[1-(2-bromo-5-nitrophenyl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.97318 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.98046 163.6
[M+Na]+ 371.96240 170.4
[M-H]- 347.96590 168.4
[M+NH4]+ 367.00700 177.9
[M+K]+ 387.93634 150.4
[M+H-H2O]+ 331.97044 168.8
[M+HCOO]- 393.97138 180.4
[M+CH3COO]- 407.98703 198.0
[M+Na-2H]- 369.94785 168.7
[M]+ 348.97263 179.4
[M]- 348.97373 179.4
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.