CID 112500533

5-mapdb

Structural Information

Molecular Formula
C12H17NO
SMILES
CC(CC1=CC2=C(C=C1)OCC2)NC
InChI
InChI=1S/C12H17NO/c1-9(13-2)7-10-3-4-12-11(8-10)5-6-14-12/h3-4,8-9,13H,5-7H2,1-2H3
InChIKey
PLQTZOCLUHHCOI-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

191.13101 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.138286 143.5
[M+Na]+ 214.120228 149.8
[M-H]- 190.123734 148.3
[M+NH4]+ 209.164833 164.4
[M+K]+ 230.094168 148.5
[M+H-H2O]+ 174.128270 137.7
[M+HCOO]- 236.129211 165.6
[M+CH3COO]- 250.144861 186.8
[M+Na-2H]- 212.105676 149.1
[M]+ 191.13046142 143.6
[M]- 191.13155858 143.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe