CID 303648

Nsc192999

Structural Information

Molecular Formula
C10H10BrN3O4
SMILES
CCOC(=O)C1=C(C2=CN(N=C(C2=N1)OC)O)Br
InChI
InChI=1S/C10H10BrN3O4/c1-3-18-10(15)8-6(11)5-4-14(16)13-9(17-2)7(5)12-8/h4,16H,3H2,1-2H3
InChIKey
VGUZXKZKZWVMGV-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-5-hydroxy-7-methoxypyrrolo[2,3-d]pyridazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.98547 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.99275 157.2
[M+Na]+ 337.97469 170.9
[M-H]- 313.97819 160.4
[M+NH4]+ 333.01929 174.4
[M+K]+ 353.94863 160.6
[M+H-H2O]+ 297.98273 156.1
[M+HCOO]- 359.98367 174.4
[M+CH3COO]- 373.99932 199.1
[M+Na-2H]- 335.96014 162.3
[M]+ 314.98492 180.7
[M]- 314.98602 180.7
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.