CID 2736553

2-(2-chloro-6-fluorobenzylthio)ethylamine

Structural Information

Molecular Formula
C9H11ClFNS
SMILES
C1=CC(=C(C(=C1)Cl)CSCCN)F
InChI
InChI=1S/C9H11ClFNS/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3H,4-6,12H2
InChIKey
KNNHPOGBBNRNDH-UHFFFAOYSA-N
Compound name
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

219.02847 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.035746 141.3
[M+Na]+ 242.017688 150.5
[M-H]- 218.021194 143.5
[M+NH4]+ 237.062293 161.2
[M+K]+ 257.991628 144.8
[M+H-H2O]+ 202.025730 135.7
[M+HCOO]- 264.026671 155.2
[M+CH3COO]- 278.042321 188.0
[M+Na-2H]- 240.003136 143.1
[M]+ 219.02792142 143.1
[M]- 219.02901858 143.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe