CID 7152692

3-(morpholin-4-ylmethyl)benzoic acid hydrochloride hydrate

Structural Information

Molecular Formula
C12H15NO3
SMILES
C1COCCN1CC2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C12H15NO3/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13/h1-3,8H,4-7,9H2,(H,14,15)
InChIKey
LZLRLAYVCUNAEX-UHFFFAOYSA-N
Compound name
3-(morpholin-4-ylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

225
Patents

221.1052 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.112476 148.9
[M+Na]+ 244.094418 153.7
[M-H]- 220.097924 152.7
[M+NH4]+ 239.139023 163.2
[M+K]+ 260.068358 152.4
[M+H-H2O]+ 204.102460 141.0
[M+HCOO]- 266.103401 165.7
[M+CH3COO]- 280.119051 184.5
[M+Na-2H]- 242.079866 153.5
[M]+ 221.10465142 145.6
[M]- 221.10574858 145.6
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

patents stripe