CID 33729

Isoquinoline, 1,2,3,4-tetrahydro-2-(2-chloroethyl)-, hydrochloride

Structural Information

Molecular Formula
C11H14ClN
SMILES
C1CN(CC2=CC=CC=C21)CCCl
InChI
InChI=1S/C11H14ClN/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5-9H2
InChIKey
NKIMOCKFPDPYQI-UHFFFAOYSA-N
Compound name
2-(2-chloroethyl)-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

195.08148 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.088756 140.9
[M+Na]+ 218.070698 148.6
[M-H]- 194.074204 143.1
[M+NH4]+ 213.115303 160.9
[M+K]+ 234.044638 143.8
[M+H-H2O]+ 178.078740 134.6
[M+HCOO]- 240.079681 155.9
[M+CH3COO]- 254.095331 153.3
[M+Na-2H]- 216.056146 148.1
[M]+ 195.08093142 140.2
[M]- 195.08202858 140.2
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