CID 12874870

3-(chloromethyl)isoquinoline

Structural Information

Molecular Formula
C10H8ClN
SMILES
C1=CC=C2C=NC(=CC2=C1)CCl
InChI
InChI=1S/C10H8ClN/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H,6H2
InChIKey
RWMIUVLOQIOJGB-UHFFFAOYSA-N
Compound name
3-(chloromethyl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

134
Patents

177.03453 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04181 132.7
[M+Na]+ 200.02375 142.9
[M-H]- 176.02725 135.8
[M+NH4]+ 195.06835 153.6
[M+K]+ 215.99769 138.0
[M+H-H2O]+ 160.03179 126.7
[M+HCOO]- 222.03273 150.9
[M+CH3COO]- 236.04838 146.7
[M+Na-2H]- 198.00920 142.6
[M]+ 177.03398 134.6
[M]- 177.03508 134.6
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

patents stripe