CID 84018358

5-bromo-2-cyclopropylbenzoic acid

Structural Information

Molecular Formula
C10H9BrO2
SMILES
C1CC1C2=C(C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C10H9BrO2/c11-7-3-4-8(6-1-2-6)9(5-7)10(12)13/h3-6H,1-2H2,(H,12,13)
InChIKey
NMLDRLWYSYDNGT-UHFFFAOYSA-N
Compound name
5-bromo-2-cyclopropylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

239.97859 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.98587 142.1
[M+Na]+ 262.96781 155.3
[M-H]- 238.97131 151.2
[M+NH4]+ 258.01241 158.4
[M+K]+ 278.94175 143.5
[M+H-H2O]+ 222.97585 141.9
[M+HCOO]- 284.97679 162.6
[M+CH3COO]- 298.99244 189.8
[M+Na-2H]- 260.95326 148.2
[M]+ 239.97804 161.7
[M]- 239.97914 161.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe