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
trans-(1R,2R)-2-(4-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]+ 221.080836 144.0
[M+Na]+ 243.062778 153.4
[M-H]- 219.066284 150.8
[M+NH4]+ 238.107383 157.1
[M+K]+ 259.036718 150.4
[M+H-H2O]+ 203.070820 137.9
[M+HCOO]- 265.071761 165.9
[M+CH3COO]- 279.087411 189.2
[M+Na-2H]- 241.048226 147.2
[M]+ 220.07301142 148.3
[M]- 220.07410858 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