CID 86683207

1-chloro-4-(2,2-difluoroethoxy)isoquinoline hydrochloride

Structural Information

Molecular Formula
C11H8ClF2NO
SMILES
C1=CC=C2C(=C1)C(=CN=C2Cl)OCC(F)F
InChI
InChI=1S/C11H8ClF2NO/c12-11-8-4-2-1-3-7(8)9(5-15-11)16-6-10(13)14/h1-5,10H,6H2
InChIKey
RLBXJHQLVLCENH-UHFFFAOYSA-N
Compound name
1-chloro-4-(2,2-difluoroethoxy)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

243.02625 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.03353 145.3
[M+Na]+ 266.01547 155.8
[M-H]- 242.01897 145.9
[M+NH4]+ 261.06007 163.6
[M+K]+ 281.98941 150.6
[M+H-H2O]+ 226.02351 137.3
[M+HCOO]- 288.02445 160.3
[M+CH3COO]- 302.04010 191.7
[M+Na-2H]- 264.00092 151.5
[M]+ 243.02570 146.7
[M]- 243.02680 146.7
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