CID 69423646

Ethyl 2-bromo-5-(trifluoromethyl)-1h-imidazole-4-carboxylate

Structural Information

Molecular Formula
C7H6BrF3N2O2
SMILES
CCOC(=O)C1=C(NC(=N1)Br)C(F)(F)F
InChI
InChI=1S/C7H6BrF3N2O2/c1-2-15-5(14)3-4(7(9,10)11)13-6(8)12-3/h2H2,1H3,(H,12,13)
InChIKey
VHSMVVWMAHWZER-UHFFFAOYSA-N
Compound name
ethyl 2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

285.95648 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.96376 152.5
[M+Na]+ 308.94570 165.7
[M-H]- 284.94920 152.1
[M+NH4]+ 303.99030 170.8
[M+K]+ 324.91964 154.2
[M+H-H2O]+ 268.95374 149.9
[M+HCOO]- 330.95468 167.2
[M+CH3COO]- 344.97033 191.6
[M+Na-2H]- 306.93115 156.2
[M]+ 285.95593 168.2
[M]- 285.95703 168.2
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

patents stripe