CID 11579732

(e)-5-(3-bromophenyl)pent-4-enoic acid

Structural Information

Molecular Formula
C11H11BrO2
SMILES
C1=CC(=CC(=C1)Br)/C=C/CCC(=O)O
InChI
InChI=1S/C11H11BrO2/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h1,3-6,8H,2,7H2,(H,13,14)/b4-1+
InChIKey
NMLCKFKZMMZHOR-DAFODLJHSA-N
Compound name
(E)-5-(3-bromophenyl)pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

253.99425 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.001526 148.3
[M+Na]+ 276.983468 158.7
[M-H]- 252.986974 153.1
[M+NH4]+ 272.028073 168.3
[M+K]+ 292.957408 146.7
[M+H-H2O]+ 236.991510 148.4
[M+HCOO]- 298.992451 168.0
[M+CH3COO]- 313.008101 188.5
[M+Na-2H]- 274.968916 153.9
[M]+ 253.99370142 166.7
[M]- 253.99479858 166.7
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