CID 3008573

2-[1-(2,6-dichloro-phenyl)-2-nitro-butylsulfanyl]-ethylamine

Structural Information

Molecular Formula
C12H16Cl2N2O2S
SMILES
CCC(C(C1=C(C=CC=C1Cl)Cl)SCCN)[N+](=O)[O-]
InChI
InChI=1S/C12H16Cl2N2O2S/c1-2-10(16(17)18)12(19-7-6-15)11-8(13)4-3-5-9(11)14/h3-5,10,12H,2,6-7,15H2,1H3
InChIKey
GXHLIVXFVFVNFB-UHFFFAOYSA-N
Compound name
2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.03094 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.03822 168.3
[M+Na]+ 345.02016 173.4
[M-H]- 321.02366 170.2
[M+NH4]+ 340.06476 182.9
[M+K]+ 360.99410 163.8
[M+H-H2O]+ 305.02820 168.5
[M+HCOO]- 367.02914 176.3
[M+CH3COO]- 381.04479 201.4
[M+Na-2H]- 343.00561 167.4
[M]+ 322.03039 170.5
[M]- 322.03149 170.5
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.