CID 165778504

Schembl27927979

Structural Information

Molecular Formula
C12H12O3
SMILES
COC(=O)C1=CC=C(C=C1)C2(CC2)C=O
InChI
InChI=1S/C12H12O3/c1-15-11(14)9-2-4-10(5-3-9)12(8-13)6-7-12/h2-5,8H,6-7H2,1H3
InChIKey
KBFBMTOOJREYKK-UHFFFAOYSA-N
Compound name
methyl 4-(1-formylcyclopropyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 143.8
[M+Na]+ 227.06786 153.7
[M-H]- 203.07136 151.9
[M+NH4]+ 222.11246 160.0
[M+K]+ 243.04180 151.9
[M+H-H2O]+ 187.07590 138.2
[M+HCOO]- 249.07684 167.5
[M+CH3COO]- 263.09249 187.2
[M+Na-2H]- 225.05331 150.0
[M]+ 204.07809 148.9
[M]- 204.07919 148.9
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.