CID 3008563

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

Structural Information

Molecular Formula
C11H15N3O5S
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C11H15N3O5S/c1-19-10-3-2-8(14(17)18)6-9(10)11(7-13(15)16)20-5-4-12/h2-3,6,11H,4-5,7,12H2,1H3
InChIKey
BBHWBBCTTMTAQZ-UHFFFAOYSA-N
Compound name
2-[1-(2-methoxy-5-nitrophenyl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.07324 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08052 165.3
[M+Na]+ 324.06246 168.3
[M-H]- 300.06596 167.6
[M+NH4]+ 319.10706 177.5
[M+K]+ 340.03640 157.4
[M+H-H2O]+ 284.07050 166.3
[M+HCOO]- 346.07144 184.3
[M+CH3COO]- 360.08709 193.6
[M+Na-2H]- 322.04791 169.1
[M]+ 301.07269 163.5
[M]- 301.07379 163.5
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.