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

68
Patents

184.07356 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 138.4
[M+Na]+ 207.062778 145.6
[M-H]- 183.066284 140.9
[M+NH4]+ 202.107383 160.1
[M+K]+ 223.036718 144.8
[M+H-H2O]+ 167.070820 134.8
[M+HCOO]- 229.071761 157.3
[M+CH3COO]- 243.087411 175.3
[M+Na-2H]- 205.048226 140.6
[M]+ 184.07301142 137.7
[M]- 184.07410858 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