CID 86691193

918305-72-3

Structural Information

Molecular Formula
C9H8BrNO2
SMILES
C1[C@H]([C@@H]1C(=O)O)C2=CN=C(C=C2)Br
InChI
InChI=1S/C9H8BrNO2/c10-8-2-1-5(4-11-8)6-3-7(6)9(12)13/h1-2,4,6-7H,3H2,(H,12,13)/t6-,7+/m0/s1
InChIKey
JTVUIBKAAUOMFG-NKWVEPMBSA-N
Compound name
trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

240.97385 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.981126 144.0
[M+Na]+ 263.963068 157.6
[M-H]- 239.966574 151.9
[M+NH4]+ 259.007673 159.1
[M+K]+ 279.937008 145.6
[M+H-H2O]+ 223.971110 143.2
[M+HCOO]- 285.972051 163.7
[M+CH3COO]- 299.987701 189.5
[M+Na-2H]- 261.948516 150.4
[M]+ 240.97330142 163.7
[M]- 240.97439858 163.7
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

patents stripe