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]+ 204.10192 147.0
[M+Na]+ 226.08386 155.9
[M-H]- 202.08736 148.9
[M+NH4]+ 221.12846 163.6
[M+K]+ 242.05780 152.2
[M+H-H2O]+ 186.09190 134.7
[M+HCOO]- 248.09284 165.4
[M+CH3COO]- 262.10849 195.4
[M+Na-2H]- 224.06931 150.8
[M]+ 203.09409 142.7
[M]- 203.09519 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.