CID 167730913

Methyl 3-{[(prop-2-yn-1-yl)amino]methyl}benzoate

Structural Information

Molecular Formula
C12H13NO2
SMILES
COC(=O)C1=CC=CC(=C1)CNCC#C
InChI
InChI=1S/C12H13NO2/c1-3-7-13-9-10-5-4-6-11(8-10)12(14)15-2/h1,4-6,8,13H,7,9H2,2H3
InChIKey
YMWTZRKXAPHANA-UHFFFAOYSA-N
Compound name
methyl 3-[(prop-2-ynylamino)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.09464 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.101916 147.0
[M+Na]+ 226.083858 155.9
[M-H]- 202.087364 148.9
[M+NH4]+ 221.128463 163.6
[M+K]+ 242.057798 152.2
[M+H-H2O]+ 186.091900 134.7
[M+HCOO]- 248.092841 165.4
[M+CH3COO]- 262.108491 195.4
[M+Na-2H]- 224.069306 150.8
[M]+ 203.09409142 142.7
[M]- 203.09518858 142.7
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.