CID 78384968

Genipic acid

Structural Information

Molecular Formula
C9H12O4
SMILES
C1CC2=C(C1CC(=O)O)C(OC2)O
InChI
InChI=1S/C9H12O4/c10-7(11)3-5-1-2-6-4-13-9(12)8(5)6/h5,9,12H,1-4H2,(H,10,11)
InChIKey
KWBASGHXHPTPGU-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

184.07356 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 138.4
[M+Na]+ 207.06278 145.6
[M-H]- 183.06628 140.9
[M+NH4]+ 202.10738 160.1
[M+K]+ 223.03672 144.8
[M+H-H2O]+ 167.07082 134.8
[M+HCOO]- 229.07176 157.3
[M+CH3COO]- 243.08741 175.3
[M+Na-2H]- 205.04823 140.6
[M]+ 184.07301 137.7
[M]- 184.07411 137.7
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