CID 163371501

Methyl 4-bromo-2-(1-cyanocyclopropyl)benzoate

Structural Information

Molecular Formula
C12H10BrNO2
SMILES
COC(=O)C1=C(C=C(C=C1)Br)C2(CC2)C#N
InChI
InChI=1S/C12H10BrNO2/c1-16-11(15)9-3-2-8(13)6-10(9)12(7-14)4-5-12/h2-3,6H,4-5H2,1H3
InChIKey
QYWSKPQYWDTTIL-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-(1-cyanocyclopropyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

278.9895 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.99678 145.2
[M+Na]+ 301.97872 150.5
[M+NH4]+ 297.02332 148.9
[M+K]+ 317.95266 147.5
[M-H]- 277.98222 146.1
[M+Na-2H]- 299.96417 150.6
[M]+ 278.98895 145.6
[M]- 278.99005 145.6
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