CID 3008558

2-[1-(4-methyl-2-nitro-phenyl)-2-nitro-ethyl]sulfanylethanamine

Structural Information

Molecular Formula
C11H15N3O4S
SMILES
CC1=CC(=C(C=C1)C(C[N+](=O)[O-])SCCN)[N+](=O)[O-]
InChI
InChI=1S/C11H15N3O4S/c1-8-2-3-9(10(6-8)14(17)18)11(7-13(15)16)19-5-4-12/h2-3,6,11H,4-5,7,12H2,1H3
InChIKey
YFIPCPGDLZTGIH-UHFFFAOYSA-N
Compound name
2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.07834 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08562 162.1
[M+Na]+ 308.06756 165.6
[M-H]- 284.07106 164.6
[M+NH4]+ 303.11216 175.2
[M+K]+ 324.04150 154.2
[M+H-H2O]+ 268.07560 163.4
[M+HCOO]- 330.07654 181.0
[M+CH3COO]- 344.09219 191.6
[M+Na-2H]- 306.05301 165.5
[M]+ 285.07779 159.1
[M]- 285.07889 159.1
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.