CID 163052

64544-24-7

Structural Information

Molecular Formula
C13H17ClN2O3
SMILES
C1COCC[N+]1(CCNC(=O)C2=CC=C(C=C2)Cl)[O-]
InChI
InChI=1S/C13H17ClN2O3/c14-12-3-1-11(2-4-12)13(17)15-5-6-16(18)7-9-19-10-8-16/h1-4H,5-10H2,(H,15,17)
InChIKey
CJTZZADPEGGIMM-UHFFFAOYSA-N
Compound name
4-chloro-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

20
Patents

284.09277 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.100046 162.0
[M+Na]+ 307.081988 166.2
[M-H]- 283.085494 165.2
[M+NH4]+ 302.126593 176.0
[M+K]+ 323.055928 158.4
[M+H-H2O]+ 267.090030 159.7
[M+HCOO]- 329.090971 175.1
[M+CH3COO]- 343.106621 187.4
[M+Na-2H]- 305.067436 168.9
[M]+ 284.09222142 158.2
[M]- 284.09331858 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe