CID 43592979

4-(2,2-dimethylmorpholin-4-yl)benzoic acid

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC1(CN(CCO1)C2=CC=C(C=C2)C(=O)O)C
InChI
InChI=1S/C13H17NO3/c1-13(2)9-14(7-8-17-13)11-5-3-10(4-6-11)12(15)16/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKey
GXMKLRDBIFNFHA-UHFFFAOYSA-N
Compound name
4-(2,2-dimethylmorpholin-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 152.7
[M+Na]+ 258.110068 159.1
[M-H]- 234.113574 157.2
[M+NH4]+ 253.154673 169.0
[M+K]+ 274.084008 158.0
[M+H-H2O]+ 218.118110 145.7
[M+HCOO]- 280.119051 169.3
[M+CH3COO]- 294.134701 188.2
[M+Na-2H]- 256.095516 157.4
[M]+ 235.12030142 150.6
[M]- 235.12139858 150.6
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.