CID 3008557

2-[1-(4-isopropylphenyl)-2-nitro-ethyl]sulfanylethanamine

Structural Information

Molecular Formula
C13H20N2O2S
SMILES
CC(C)C1=CC=C(C=C1)C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C13H20N2O2S/c1-10(2)11-3-5-12(6-4-11)13(9-15(16)17)18-8-7-14/h3-6,10,13H,7-9,14H2,1-2H3
InChIKey
TZHOCHAJEBYTQV-UHFFFAOYSA-N
Compound name
2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.12454 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13182 161.2
[M+Na]+ 291.11376 164.9
[M-H]- 267.11726 163.6
[M+NH4]+ 286.15836 176.6
[M+K]+ 307.08770 157.5
[M+H-H2O]+ 251.12180 158.6
[M+HCOO]- 313.12274 178.4
[M+CH3COO]- 327.13839 195.2
[M+Na-2H]- 289.09921 161.7
[M]+ 268.12399 160.3
[M]- 268.12509 160.3
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.