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]+ 236.12813 152.8
[M+Na]+ 258.11007 159.0
[M-H]- 234.11357 157.0
[M+NH4]+ 253.15467 171.7
[M+K]+ 274.08401 158.1
[M+H-H2O]+ 218.11811 146.6
[M+HCOO]- 280.11905 172.4
[M+CH3COO]- 294.13470 192.0
[M+Na-2H]- 256.09552 159.6
[M]+ 235.12030 152.6
[M]- 235.12140 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.