CID 461168

74618-46-5

Structural Information

Molecular Formula
C17H17NO4
SMILES
CC1=C(C(=C2N1CC3=CC=CC=C3C2)C(=O)OC)C(=O)OC
InChI
InChI=1S/C17H17NO4/c1-10-14(16(19)21-2)15(17(20)22-3)13-8-11-6-4-5-7-12(11)9-18(10)13/h4-7H,8-9H2,1-3H3
InChIKey
MKHVRXTUXNLZRI-UHFFFAOYSA-N
Compound name
dimethyl 3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

299.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 168.1
[M+Na]+ 322.10497 177.0
[M-H]- 298.10847 172.7
[M+NH4]+ 317.14957 186.2
[M+K]+ 338.07891 174.1
[M+H-H2O]+ 282.11301 161.4
[M+HCOO]- 344.11395 186.7
[M+CH3COO]- 358.12960 205.1
[M+Na-2H]- 320.09042 169.7
[M]+ 299.11520 172.7
[M]- 299.11630 172.7
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