CID 118304056

1597426-92-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
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 144.0
[M+Na]+ 243.06278 153.4
[M-H]- 219.06628 150.8
[M+NH4]+ 238.10738 157.1
[M+K]+ 259.03672 150.4
[M+H-H2O]+ 203.07082 137.9
[M+HCOO]- 265.07176 165.9
[M+CH3COO]- 279.08741 189.2
[M+Na-2H]- 241.04823 147.2
[M]+ 220.07301 148.3
[M]- 220.07411 148.3
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