CID 45140209

Methyl 4-(1-aminocyclopropyl)benzoate

Structural Information

Molecular Formula
C11H13NO2
SMILES
COC(=O)C1=CC=C(C=C1)C2(CC2)N
InChI
InChI=1S/C11H13NO2/c1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11/h2-5H,6-7,12H2,1H3
InChIKey
JUMQWXLIAYMPHT-UHFFFAOYSA-N
Compound name
methyl 4-(1-aminocyclopropyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

191.09464 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.101916 139.7
[M+Na]+ 214.083858 149.0
[M-H]- 190.087364 147.3
[M+NH4]+ 209.128463 155.9
[M+K]+ 230.057798 147.0
[M+H-H2O]+ 174.091900 134.2
[M+HCOO]- 236.092841 163.8
[M+CH3COO]- 250.108491 187.2
[M+Na-2H]- 212.069306 145.9
[M]+ 191.09409142 142.1
[M]- 191.09518858 142.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe