CID 18966863

3-bromopentanedioic acid

Structural Information

Molecular Formula
C5H7BrO4
SMILES
C(C(CC(=O)O)Br)C(=O)O
InChI
InChI=1S/C5H7BrO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)
InChIKey
VDBZGTPHZULUPP-UHFFFAOYSA-N
Compound name
3-bromopentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

209.95277 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.96005 135.6
[M+Na]+ 232.94199 145.2
[M-H]- 208.94549 135.9
[M+NH4]+ 227.98659 156.0
[M+K]+ 248.91593 135.3
[M+H-H2O]+ 192.95003 136.0
[M+HCOO]- 254.95097 152.5
[M+CH3COO]- 268.96662 178.6
[M+Na-2H]- 230.92744 139.3
[M]+ 209.95222 153.2
[M]- 209.95332 153.2
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