CID 205137

Benzo(b)thiophene-3-methylamine, n-benzyl-n-(2-chloroethyl)-5-fluoro-, hydrochloride

Structural Information

Molecular Formula
C18H17ClFNS
SMILES
C1=CC=C(C=C1)CN(CCCl)CC2=CSC3=C2C=C(C=C3)F
InChI
InChI=1S/C18H17ClFNS/c19-8-9-21(11-14-4-2-1-3-5-14)12-15-13-22-18-7-6-16(20)10-17(15)18/h1-7,10,13H,8-9,11-12H2
InChIKey
GYLUPKDEJRKMPS-UHFFFAOYSA-N
Compound name
N-benzyl-2-chloro-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.07544 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08272 175.0
[M+Na]+ 356.06466 184.9
[M-H]- 332.06816 183.0
[M+NH4]+ 351.10926 193.8
[M+K]+ 372.03860 177.8
[M+H-H2O]+ 316.07270 167.4
[M+HCOO]- 378.07364 191.0
[M+CH3COO]- 392.08929 187.2
[M+Na-2H]- 354.05011 176.7
[M]+ 333.07489 181.6
[M]- 333.07599 181.6
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.