CID 165778504

Methyl 4-(1-formylcyclopropyl)benzoate

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

1
Patents

204.07864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 143.8
[M+Na]+ 227.067858 153.7
[M-H]- 203.071364 151.9
[M+NH4]+ 222.112463 160.0
[M+K]+ 243.041798 151.9
[M+H-H2O]+ 187.075900 138.2
[M+HCOO]- 249.076841 167.5
[M+CH3COO]- 263.092491 187.2
[M+Na-2H]- 225.053306 150.0
[M]+ 204.07809142 148.9
[M]- 204.07918858 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

patents stripe