CID 44514641

851784-82-2

Structural Information

Molecular Formula
C15H17Cl2NO4
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C(=C(C=C2C1)Cl)C(=O)O)Cl
InChI
InChI=1S/C15H17Cl2NO4/c1-15(2,3)22-14(21)18-5-4-9-8(7-18)6-10(16)11(12(9)17)13(19)20/h6H,4-5,7H2,1-3H3,(H,19,20)
InChIKey
JXBQRXIJBFUZMR-UHFFFAOYSA-N
Compound name
5,7-dichloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

345.05347 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.06075 171.8
[M+Na]+ 368.04269 180.7
[M-H]- 344.04619 173.4
[M+NH4]+ 363.08729 186.4
[M+K]+ 384.01663 176.0
[M+H-H2O]+ 328.05073 167.6
[M+HCOO]- 390.05167 176.9
[M+CH3COO]- 404.06732 207.3
[M+Na-2H]- 366.02814 173.0
[M]+ 345.05292 176.0
[M]- 345.05402 176.0
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