CID 379735

Nsc664709

Structural Information

Molecular Formula
C18H14BrNO7
SMILES
COC1=C(C(=O)OC(=C1)C2=C(C(=C3N2C=CC=C3)C(=O)OC)C(=O)OC)Br
InChI
InChI=1S/C18H14BrNO7/c1-24-10-8-11(27-18(23)14(10)19)15-13(17(22)26-3)12(16(21)25-2)9-6-4-5-7-20(9)15/h4-8H,1-3H3
InChIKey
IKSGZDAENJMMAU-UHFFFAOYSA-N
Compound name
dimethyl 3-(5-bromo-4-methoxy-6-oxopyran-2-yl)indolizine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.99536 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.00264 186.3
[M+Na]+ 457.98458 199.8
[M-H]- 433.98808 197.3
[M+NH4]+ 453.02918 200.3
[M+K]+ 473.95852 191.8
[M+H-H2O]+ 417.99262 184.6
[M+HCOO]- 479.99356 206.1
[M+CH3COO]- 494.00921 222.1
[M+Na-2H]- 455.97003 189.1
[M]+ 434.99481 215.3
[M]- 434.99591 215.3
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.