CID 24974715

1,3-dichloro-7-methylisoquinoline

Structural Information

Molecular Formula
C10H7Cl2N
SMILES
CC1=CC2=C(N=C(C=C2C=C1)Cl)Cl
InChI
InChI=1S/C10H7Cl2N/c1-6-2-3-7-5-9(11)13-10(12)8(7)4-6/h2-5H,1H3
InChIKey
BPEFMJHEHCHWPC-UHFFFAOYSA-N
Compound name
1,3-dichloro-7-methylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

210.99556 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.00284 138.4
[M+Na]+ 233.98478 150.8
[M-H]- 209.98828 141.4
[M+NH4]+ 229.02938 158.9
[M+K]+ 249.95872 144.6
[M+H-H2O]+ 193.99282 133.4
[M+HCOO]- 255.99376 151.4
[M+CH3COO]- 270.00941 152.2
[M+Na-2H]- 231.97023 145.9
[M]+ 210.99501 142.1
[M]- 210.99611 142.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe