CID 534134

Methyl 5-bromohex-5-enoate

Structural Information

Molecular Formula
C7H11BrO2
SMILES
COC(=O)CCCC(=C)Br
InChI
InChI=1S/C7H11BrO2/c1-6(8)4-3-5-7(9)10-2/h1,3-5H2,2H3
InChIKey
XXSUTWSKXTYTDC-UHFFFAOYSA-N
Compound name
methyl 5-bromohex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

205.99425 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.001526 137.7
[M+Na]+ 228.983468 148.1
[M-H]- 204.986974 140.7
[M+NH4]+ 224.028073 160.1
[M+K]+ 244.957408 138.3
[M+H-H2O]+ 188.991510 138.3
[M+HCOO]- 250.992451 157.6
[M+CH3COO]- 265.008101 183.8
[M+Na-2H]- 226.968916 142.9
[M]+ 205.99370142 157.6
[M]- 205.99479858 157.6
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