CID 75809

4-bromobutyric acid

Structural Information

Molecular Formula
C4H7BrO2
SMILES
C(CC(=O)O)CBr
InChI
InChI=1S/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
InChIKey
GRHQDJDRGZFIPO-UHFFFAOYSA-N
Compound name
4-bromobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

6033
Patents

165.96294 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.97022 126.1
[M+Na]+ 188.95216 137.1
[M-H]- 164.95566 128.0
[M+NH4]+ 183.99676 149.4
[M+K]+ 204.92610 127.3
[M+H-H2O]+ 148.96020 127.1
[M+HCOO]- 210.96114 146.1
[M+CH3COO]- 224.97679 173.6
[M+Na-2H]- 186.93761 133.4
[M]+ 165.96239 144.5
[M]- 165.96349 144.5
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