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]+ 275.06158 158.2
[M+Na]+ 297.04352 163.0
[M-H]- 273.04702 160.7
[M+NH4]+ 292.08812 174.1
[M+K]+ 313.01746 154.6
[M+H-H2O]+ 257.05156 157.2
[M+HCOO]- 319.05250 171.5
[M+CH3COO]- 333.06815 192.9
[M+Na-2H]- 295.02897 159.2
[M]+ 274.05375 158.6
[M]- 274.05485 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.