CID 11324902

74291-57-9

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)9-2-1-7-3-4-16(6-8(7)5-9)10(17)11(13,14)15/h1-2,5H,3-4,6H2
InChIKey
SXIYEBVAQTUBOQ-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

255
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 166.0
[M+Na]+ 349.98362 174.0
[M+NH4]+ 345.02822 170.6
[M+K]+ 365.95756 168.4
[M-H]- 325.98712 161.2
[M+Na-2H]- 347.96907 167.8
[M]+ 326.99385 166.1
[M]- 326.99495 166.1
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

patents stripe