CID 28937725

1-(4-bromophenyl)cycloheptane-1-carboxylic acid

Structural Information

Molecular Formula
C14H17BrO2
SMILES
C1CCCC(CC1)(C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C14H17BrO2/c15-12-7-5-11(6-8-12)14(13(16)17)9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,16,17)
InChIKey
ILLSQUFVPDAVGA-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)cycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0412 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.04848 158.0
[M+Na]+ 319.03042 164.1
[M-H]- 295.03392 165.8
[M+NH4]+ 314.07502 176.4
[M+K]+ 335.00436 157.3
[M+H-H2O]+ 279.03846 158.8
[M+HCOO]- 341.03940 173.4
[M+CH3COO]- 355.05505 196.0
[M+Na-2H]- 317.01587 162.2
[M]+ 296.04065 168.4
[M]- 296.04175 168.4
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.