CID 102081

Einecs 215-068-9

Structural Information

Molecular Formula
C6H6O2
SMILES
C1=CC(C=C1)C(=O)O
InChI
InChI=1S/C6H6O2/c7-6(8)5-3-1-2-4-5/h1-5H,(H,7,8)
InChIKey
XOQAUJORGNJWEX-UHFFFAOYSA-N
Compound name
cyclopenta-2,4-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

110.03678 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.04406 118.9
[M+Na]+ 133.02600 127.1
[M-H]- 109.02950 121.6
[M+NH4]+ 128.07060 142.7
[M+K]+ 148.99994 126.1
[M+H-H2O]+ 93.034040 114.4
[M+HCOO]- 155.03498 143.3
[M+CH3COO]- 169.05063 163.6
[M+Na-2H]- 131.01145 124.7
[M]+ 110.03623 118.0
[M]- 110.03733 118.0
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