CID 11601134

Salbutamon

Structural Information

Molecular Formula
C13H19NO3
SMILES
CC(C)(C)NCC(=O)C1=CC(=C(C=C1)O)CO
InChI
InChI=1S/C13H19NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,14-16H,7-8H2,1-3H3
InChIKey
WHJAFZHZZCVHJI-UHFFFAOYSA-N
Compound name
2-(tert-butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

50
Patents

237.13649 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.14377 155.1
[M+Na]+ 260.12571 161.3
[M-H]- 236.12921 156.2
[M+NH4]+ 255.17031 171.6
[M+K]+ 276.09965 158.7
[M+H-H2O]+ 220.13375 149.6
[M+HCOO]- 282.13469 174.6
[M+CH3COO]- 296.15034 191.4
[M+Na-2H]- 258.11116 158.7
[M]+ 237.13594 155.2
[M]- 237.13704 155.2
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