CID 46839987

Methyl 6-bromo-1h-1,3-benzodiazole-2-carboxylate

Structural Information

Molecular Formula
C9H7BrN2O2
SMILES
COC(=O)C1=NC2=C(N1)C=C(C=C2)Br
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)8-11-6-3-2-5(10)4-7(6)12-8/h2-4H,1H3,(H,11,12)
InChIKey
NRTHYMUOIGVFMM-UHFFFAOYSA-N
Compound name
methyl 6-bromo-1H-benzimidazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

253.96909 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.97637 144.5
[M+Na]+ 276.95831 158.5
[M-H]- 252.96181 148.9
[M+NH4]+ 272.00291 165.2
[M+K]+ 292.93225 147.2
[M+H-H2O]+ 236.96635 144.3
[M+HCOO]- 298.96729 164.4
[M+CH3COO]- 312.98294 187.1
[M+Na-2H]- 274.94376 152.1
[M]+ 253.96854 165.3
[M]- 253.96964 165.3
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

patents stripe