CID 9543128

Cis-3-(3-carboxyethyl)-3,5-cyclohexadiene-1,2-diol

Structural Information

Molecular Formula
C9H12O4
SMILES
C1=C[C@H]([C@H](C(=C1)CCC(=O)O)O)O
InChI
InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1
InChIKey
RKDFGWAXBBGKMR-APPZFPTMSA-N
Compound name
3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

184.07356 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 137.8
[M+Na]+ 207.06278 144.6
[M-H]- 183.06628 137.5
[M+NH4]+ 202.10738 155.7
[M+K]+ 223.03672 142.2
[M+H-H2O]+ 167.07082 132.8
[M+HCOO]- 229.07176 156.4
[M+CH3COO]- 243.08741 174.6
[M+Na-2H]- 205.04823 140.9
[M]+ 184.07301 135.8
[M]- 184.07411 135.8
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