CID 207171

Lu-4-002

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]+ 278.17508 164.2
[M+Na]+ 300.15702 171.5
[M-H]- 276.16052 169.4
[M+NH4]+ 295.20162 185.7
[M+K]+ 316.13096 170.7
[M+H-H2O]+ 260.16506 159.6
[M+HCOO]- 322.16600 184.4
[M+CH3COO]- 336.18165 203.6
[M+Na-2H]- 298.14247 168.6
[M]+ 277.16725 168.4
[M]- 277.16835 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.