CID 54594592

2-amino-5-(3,3-dimethylmorpholin-4-yl)-4-fluorobenzoic acid

Structural Information

Molecular Formula
C13H17FN2O3
SMILES
CC1(COCCN1C2=C(C=C(C(=C2)C(=O)O)N)F)C
InChI
InChI=1S/C13H17FN2O3/c1-13(2)7-19-4-3-16(13)11-5-8(12(17)18)10(15)6-9(11)14/h5-6H,3-4,7,15H2,1-2H3,(H,17,18)
InChIKey
HHOZKIPIULPDBL-UHFFFAOYSA-N
Compound name
2-amino-5-(3,3-dimethylmorpholin-4-yl)-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1223 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12958 160.7
[M+Na]+ 291.11152 168.2
[M-H]- 267.11502 164.0
[M+NH4]+ 286.15612 175.5
[M+K]+ 307.08546 166.2
[M+H-H2O]+ 251.11956 152.9
[M+HCOO]- 313.12050 176.5
[M+CH3COO]- 327.13615 198.1
[M+Na-2H]- 289.09697 162.7
[M]+ 268.12175 156.7
[M]- 268.12285 156.7
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.