CID 207171

29271-92-9

Structural Information

Molecular Formula
C16H23NO3
SMILES
CC1(C2=CC=CC=C2C(O1)(CCCN(C)C)C(=O)O)C
InChI
InChI=1S/C16H23NO3/c1-15(2)12-8-5-6-9-13(12)16(20-15,14(18)19)10-7-11-17(3)4/h5-6,8-9H,7,10-11H2,1-4H3,(H,18,19)
InChIKey
SIDHIMHMKZPNKC-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.175076 164.2
[M+Na]+ 300.157018 171.5
[M-H]- 276.160524 169.4
[M+NH4]+ 295.201623 185.7
[M+K]+ 316.130958 170.7
[M+H-H2O]+ 260.165060 159.6
[M+HCOO]- 322.166001 184.4
[M+CH3COO]- 336.181651 203.6
[M+Na-2H]- 298.142466 168.6
[M]+ 277.16725142 168.4
[M]- 277.16834858 168.4
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.