CID 15029

Alpha-nitromethyl-2-piperonylthio-ethylamine hydrochloride

Structural Information

Molecular Formula
C11H14N2O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C11H14N2O4S/c12-3-4-18-11(6-13(14)15)8-1-2-9-10(5-8)17-7-16-9/h1-2,5,11H,3-4,6-7,12H2
InChIKey
CHZVOWULGLEFFS-UHFFFAOYSA-N
Compound name
2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0674 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07468 158.0
[M+Na]+ 293.05662 162.9
[M-H]- 269.06012 162.8
[M+NH4]+ 288.10122 173.3
[M+K]+ 309.03056 158.2
[M+H-H2O]+ 253.06466 156.4
[M+HCOO]- 315.06560 174.9
[M+CH3COO]- 329.08125 190.8
[M+Na-2H]- 291.04207 163.3
[M]+ 270.06685 159.2
[M]- 270.06795 159.2
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.