CID 3008555

2-(2-nitro-1-p-tolyl-ethylsulfanyl)-ethylamine

Structural Information

Molecular Formula
C11H16N2O2S
SMILES
CC1=CC=C(C=C1)C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C11H16N2O2S/c1-9-2-4-10(5-3-9)11(8-13(14)15)16-7-6-12/h2-5,11H,6-8,12H2,1H3
InChIKey
FQRGMDCQAKHQDH-UHFFFAOYSA-N
Compound name
2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.09325 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10053 152.0
[M+Na]+ 263.08247 156.8
[M-H]- 239.08597 154.7
[M+NH4]+ 258.12707 168.6
[M+K]+ 279.05641 149.4
[M+H-H2O]+ 223.09051 149.7
[M+HCOO]- 285.09145 170.9
[M+CH3COO]- 299.10710 188.4
[M+Na-2H]- 261.06792 154.5
[M]+ 240.09270 151.0
[M]- 240.09380 151.0
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.