CID 5312953

7-bromo-5-heptynoic acid

Structural Information

Molecular Formula
C7H9BrO2
SMILES
C(CC#CCBr)CC(=O)O
InChI
InChI=1S/C7H9BrO2/c8-6-4-2-1-3-5-7(9)10/h1,3,5-6H2,(H,9,10)
InChIKey
MEPYEDWQGLFULE-UHFFFAOYSA-N
Compound name
7-bromohept-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

203.97859 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.98587 132.7
[M+Na]+ 226.96781 145.2
[M-H]- 202.97131 132.8
[M+NH4]+ 222.01241 152.4
[M+K]+ 242.94175 134.1
[M+H-H2O]+ 186.97585 127.5
[M+HCOO]- 248.97679 149.2
[M+CH3COO]- 262.99244 187.5
[M+Na-2H]- 224.95326 138.3
[M]+ 203.97804 144.7
[M]- 203.97914 144.7
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