CID 78522

4794-04-1

Structural Information

Molecular Formula
C7H8O2
SMILES
C1C=CC(C=C1)C(=O)O
InChI
InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)
InChIKey
SITZRXZBFQSDJO-UHFFFAOYSA-N
Compound name
cyclohexa-2,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

99
Patents

124.05243 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.059706 122.4
[M+Na]+ 147.041648 129.2
[M-H]- 123.045154 124.7
[M+NH4]+ 142.086253 143.8
[M+K]+ 163.015588 128.1
[M+H-H2O]+ 107.049690 117.5
[M+HCOO]- 169.050631 144.4
[M+CH3COO]- 183.066281 166.9
[M+Na-2H]- 145.027096 129.1
[M]+ 124.05188142 119.9
[M]- 124.05297858 119.9
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