CID 168441405

1823790-53-9

Structural Information

Molecular Formula
C15H21IN2O4
SMILES
CCOC(=O)N1C=C(C2=C1CCN(C2)C(=O)OC(C)(C)C)I
InChI
InChI=1S/C15H21IN2O4/c1-5-21-14(20)18-9-11(16)10-8-17(7-6-12(10)18)13(19)22-15(2,3)4/h9H,5-8H2,1-4H3
InChIKey
LMYTWSOSTNRUHK-UHFFFAOYSA-N
Compound name
5-O-tert-butyl 1-O-ethyl 3-iodo-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.0546 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.06188 178.4
[M+Na]+ 443.04382 178.3
[M-H]- 419.04732 173.2
[M+NH4]+ 438.08842 189.0
[M+K]+ 459.01776 182.8
[M+H-H2O]+ 403.05186 168.3
[M+HCOO]- 465.05280 188.9
[M+CH3COO]- 479.06845 211.6
[M+Na-2H]- 441.02927 167.3
[M]+ 420.05405 178.9
[M]- 420.05515 178.9
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

No patent data available for this compound.