CID 57748

Tussicain hydrochloride

Structural Information

Molecular Formula
C14H22N2O3
SMILES
CCCCNC1=CC=C(C=C1)C(=O)OCC(CN)O
InChI
InChI=1S/C14H22N2O3/c1-2-3-8-16-12-6-4-11(5-7-12)14(18)19-10-13(17)9-15/h4-7,13,16-17H,2-3,8-10,15H2,1H3
InChIKey
HUYGULDHXMKJKM-UHFFFAOYSA-N
Compound name
(3-amino-2-hydroxypropyl) 4-(butylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.16306 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.17034 164.2
[M+Na]+ 289.15228 167.8
[M-H]- 265.15578 165.2
[M+NH4]+ 284.19688 179.0
[M+K]+ 305.12622 165.5
[M+H-H2O]+ 249.16032 156.7
[M+HCOO]- 311.16126 185.8
[M+CH3COO]- 325.17691 200.8
[M+Na-2H]- 287.13773 165.5
[M]+ 266.16251 164.0
[M]- 266.16361 164.0
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

No patent data available for this compound.