CID 3008566

2-[1-(4-chlorophenyl)-2-nitro-propyl]sulfanylethanamine

Structural Information

Molecular Formula
C11H15ClN2O2S
SMILES
CC(C(C1=CC=C(C=C1)Cl)SCCN)[N+](=O)[O-]
InChI
InChI=1S/C11H15ClN2O2S/c1-8(14(15)16)11(17-7-6-13)9-2-4-10(12)5-3-9/h2-5,8,11H,6-7,13H2,1H3
InChIKey
TYQJBUUGIGPYLJ-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.0543 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.061576 158.2
[M+Na]+ 297.043518 163.0
[M-H]- 273.047024 160.7
[M+NH4]+ 292.088123 174.1
[M+K]+ 313.017458 154.6
[M+H-H2O]+ 257.051560 157.2
[M+HCOO]- 319.052501 171.5
[M+CH3COO]- 333.068151 192.9
[M+Na-2H]- 295.028966 159.2
[M]+ 274.05375142 158.6
[M]- 274.05484858 158.6
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.