CID 125451750

2060061-07-4

Structural Information

Molecular Formula
C12H12BrN3O2
SMILES
CC1=C(C(=C(N1C2=NC=CN=C2)C)Br)C(=O)OC
InChI
InChI=1S/C12H12BrN3O2/c1-7-10(12(17)18-3)11(13)8(2)16(7)9-6-14-4-5-15-9/h4-6H,1-3H3
InChIKey
DOCRJOCXCDZEHZ-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2,5-dimethyl-1-pyrazin-2-ylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.0113 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.01858 158.2
[M+Na]+ 332.00052 172.1
[M-H]- 308.00402 164.9
[M+NH4]+ 327.04512 175.4
[M+K]+ 347.97446 161.1
[M+H-H2O]+ 292.00856 156.5
[M+HCOO]- 354.00950 177.6
[M+CH3COO]- 368.02515 201.3
[M+Na-2H]- 329.98597 162.1
[M]+ 309.01075 180.4
[M]- 309.01185 180.4
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.