CID 53434797

847460-43-9

Structural Information

Molecular Formula
C11H11NO2
SMILES
COC(=O)C1=CC=C(C=C1)C#CCN
InChI
InChI=1S/C11H11NO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h4-7H,8,12H2,1H3
InChIKey
RQQVHBRUDOOTSI-UHFFFAOYSA-N
Compound name
methyl 4-(3-aminoprop-1-ynyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

189.07898 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 144.7
[M+Na]+ 212.068198 154.1
[M-H]- 188.071704 146.4
[M+NH4]+ 207.112803 161.8
[M+K]+ 228.042138 150.4
[M+H-H2O]+ 172.076240 132.6
[M+HCOO]- 234.077181 162.8
[M+CH3COO]- 248.092831 190.9
[M+Na-2H]- 210.053646 147.9
[M]+ 189.07843142 139.0
[M]- 189.07952858 139.0
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