CID 1268111

Penicillic acid

Structural Information

Molecular Formula
C8H10O4
SMILES
CC(=C)C(=O)/C(=C/C(=O)O)/OC
InChI
InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-
InChIKey
VOUGEZYPVGAPBB-XQRVVYSFSA-N
Compound name
(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

140
References

724
Patents

170.0579 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.065176 134.4
[M+Na]+ 193.047118 140.7
[M-H]- 169.050624 133.3
[M+NH4]+ 188.091723 153.8
[M+K]+ 209.021058 140.4
[M+H-H2O]+ 153.055160 130.0
[M+HCOO]- 215.056101 153.9
[M+CH3COO]- 229.071751 177.8
[M+Na-2H]- 191.032566 135.1
[M]+ 170.05735142 134.9
[M]- 170.05844858 134.9
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