CID 94971910

1597427-16-1

Structural Information

Molecular Formula
C12H12O4
SMILES
COC(=O)C1=CC=C(C=C1)[C@@H]2C[C@H]2C(=O)O
InChI
InChI=1S/C12H12O4/c1-16-12(15)8-4-2-7(3-5-8)9-6-10(9)11(13)14/h2-5,9-10H,6H2,1H3,(H,13,14)/t9-,10+/m0/s1
InChIKey
IXSGVZYMCKOUAM-VHSXEESVSA-N
Compound name
(1R,2R)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

220.07356 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 149.0
[M+Na]+ 243.06278 161.7
[M+NH4]+ 238.10738 156.5
[M+K]+ 259.03672 158.6
[M-H]- 219.06628 157.3
[M+Na-2H]- 241.04823 156.8
[M]+ 220.07301 154.1
[M]- 220.07411 154.1
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