CID 66099141

Methyl 2-[4-(aminomethyl)-3,4-dihydro-2h-1-benzopyran-4-yl]acetate hydrochloride

Structural Information

Molecular Formula
C13H17NO3
SMILES
COC(=O)CC1(CCOC2=CC=CC=C21)CN
InChI
InChI=1S/C13H17NO3/c1-16-12(15)8-13(9-14)6-7-17-11-5-3-2-4-10(11)13/h2-5H,6-9,14H2,1H3
InChIKey
YIZGHGRZBKTYPV-UHFFFAOYSA-N
Compound name
methyl 2-[4-(aminomethyl)-2,3-dihydrochromen-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 152.8
[M+Na]+ 258.110068 159.0
[M-H]- 234.113574 157.0
[M+NH4]+ 253.154673 171.7
[M+K]+ 274.084008 158.1
[M+H-H2O]+ 218.118110 146.6
[M+HCOO]- 280.119051 172.4
[M+CH3COO]- 294.134701 192.0
[M+Na-2H]- 256.095516 159.6
[M]+ 235.12030142 152.6
[M]- 235.12139858 152.6
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.