CID 94419945

2102608-14-8

Structural Information

Molecular Formula
C12H12O3
SMILES
C1COC2=CC=CC=C2[C@]13C[C@@H]3C(=O)O
InChI
InChI=1S/C12H12O3/c13-11(14)9-7-12(9)5-6-15-10-4-2-1-3-8(10)12/h1-4,9H,5-7H2,(H,13,14)/t9-,12-/m1/s1
InChIKey
JXJOMJKPHPZPAD-BXKDBHETSA-N
Compound name
(1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 143.2
[M+Na]+ 227.067858 152.6
[M-H]- 203.071364 150.0
[M+NH4]+ 222.112463 158.7
[M+K]+ 243.041798 151.2
[M+H-H2O]+ 187.075900 137.5
[M+HCOO]- 249.076841 160.9
[M+CH3COO]- 263.092491 155.9
[M+Na-2H]- 225.053306 151.4
[M]+ 204.07809142 144.7
[M]- 204.07918858 144.7
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

No patent data available for this compound.