CID 155821327

2445786-65-0

Structural Information

Molecular Formula
C12H13NO2
SMILES
CCOC(=O)C1=CC=CC(=C1)C#CCN
InChI
InChI=1S/C12H13NO2/c1-2-15-12(14)11-7-3-5-10(9-11)6-4-8-13/h3,5,7,9H,2,8,13H2,1H3
InChIKey
BUZSILCXXXUYRS-UHFFFAOYSA-N
Compound name
ethyl 3-(3-aminoprop-1-ynyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.09464 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 148.6
[M+Na]+ 226.08386 157.7
[M-H]- 202.08736 150.2
[M+NH4]+ 221.12846 165.2
[M+K]+ 242.05780 153.8
[M+H-H2O]+ 186.09190 136.5
[M+HCOO]- 248.09284 166.5
[M+CH3COO]- 262.10849 193.6
[M+Na-2H]- 224.06931 151.4
[M]+ 203.09409 143.4
[M]- 203.09519 143.4
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.