CID 52295

73728-40-2

Structural Information

Molecular Formula
C12H13NO4
SMILES
C1COCCN1C(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C12H13NO4/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h1-4H,5-8H2,(H,15,16)
InChIKey
QXNQMHHGQWNYFY-UHFFFAOYSA-N
Compound name
2-(morpholine-4-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

235.08446 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 150.6
[M+Na]+ 258.07368 155.5
[M-H]- 234.07718 154.6
[M+NH4]+ 253.11828 164.2
[M+K]+ 274.04762 154.7
[M+H-H2O]+ 218.08172 142.8
[M+HCOO]- 280.08266 166.9
[M+CH3COO]- 294.09831 186.2
[M+Na-2H]- 256.05913 154.2
[M]+ 235.08391 147.4
[M]- 235.08501 147.4
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

patents stripe