CID 130787928

1936570-52-3

Structural Information

Molecular Formula
C11H9ClF3NO3S
SMILES
C1CN(CC2=C1C(=CC=C2)S(=O)(=O)Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C11H9ClF3NO3S/c12-20(18,19)9-3-1-2-7-6-16(5-4-8(7)9)10(17)11(13,14)15/h1-3H,4-6H2
InChIKey
BWZFIAISRRHNEA-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.9944 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.00168 161.7
[M+Na]+ 349.98362 171.3
[M-H]- 325.98712 161.1
[M+NH4]+ 345.02822 176.9
[M+K]+ 365.95756 166.1
[M+H-H2O]+ 309.99166 154.2
[M+HCOO]- 371.99260 165.6
[M+CH3COO]- 386.00825 200.1
[M+Na-2H]- 347.96907 165.0
[M]+ 326.99385 161.1
[M]- 326.99495 161.1
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.