CID 62936

Metoprolol acid

Structural Information

Molecular Formula
C14H21NO4
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O
InChI
InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKey
PUQIRTNPJRFRCZ-UHFFFAOYSA-N
Compound name
2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

7
References

105
Patents

267.14706 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.15434 163.4
[M+Na]+ 290.13628 167.0
[M-H]- 266.13978 163.6
[M+NH4]+ 285.18088 177.9
[M+K]+ 306.11022 165.3
[M+H-H2O]+ 250.14432 156.6
[M+HCOO]- 312.14526 182.3
[M+CH3COO]- 326.16091 197.5
[M+Na-2H]- 288.12173 163.8
[M]+ 267.14651 164.1
[M]- 267.14761 164.1
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