CID 155937592

2172013-29-3

Structural Information

Molecular Formula
C14H19IN2O4
SMILES
CC(C)(C)OC(=O)N1CCN2C(=C(C=C2I)C(=O)OC)C1
InChI
InChI=1S/C14H19IN2O4/c1-14(2,3)21-13(19)16-5-6-17-10(8-16)9(7-11(17)15)12(18)20-4/h7H,5-6,8H2,1-4H3
InChIKey
NGPFIHYWGJKVCN-UHFFFAOYSA-N
Compound name
2-O-tert-butyl 8-O-methyl 6-iodo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.03894 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.04622 173.4
[M+Na]+ 429.02816 173.7
[M-H]- 405.03166 168.4
[M+NH4]+ 424.07276 184.5
[M+K]+ 445.00210 178.4
[M+H-H2O]+ 389.03620 163.5
[M+HCOO]- 451.03714 184.2
[M+CH3COO]- 465.05279 209.4
[M+Na-2H]- 427.01361 162.9
[M]+ 406.03839 173.7
[M]- 406.03949 173.7
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.