CID 5312594

32775-95-4

Structural Information

Molecular Formula
C6H8O2
SMILES
C=C/C=C/CC(=O)O
InChI
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-4H,1,5H2,(H,7,8)/b4-3+
InChIKey
KRMCNXUYEWISGE-ONEGZZNKSA-N
Compound name
(3E)-hexa-3,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

111
Patents

112.05243 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 121.4
[M+Na]+ 135.04165 128.9
[M-H]- 111.04515 120.5
[M+NH4]+ 130.08625 143.5
[M+K]+ 151.01559 127.4
[M+H-H2O]+ 95.049690 117.5
[M+HCOO]- 157.05063 143.8
[M+CH3COO]- 171.06628 165.8
[M+Na-2H]- 133.02710 126.8
[M]+ 112.05188 120.8
[M]- 112.05298 120.8
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