CID 129632

4-hydroxybunitrolol

Structural Information

Molecular Formula
C14H20N2O3
SMILES
CC(C)(C)NCC(COC1=C(C=C(C=C1)O)C#N)O
InChI
InChI=1S/C14H20N2O3/c1-14(2,3)16-8-12(18)9-19-13-5-4-11(17)6-10(13)7-15/h4-6,12,16-18H,8-9H2,1-3H3
InChIKey
YKEYQHVHOYKQGR-UHFFFAOYSA-N
Compound name
2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

264.1474 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.15468 165.9
[M+Na]+ 287.13662 173.2
[M-H]- 263.14012 166.6
[M+NH4]+ 282.18122 179.6
[M+K]+ 303.11056 170.7
[M+H-H2O]+ 247.14466 153.6
[M+HCOO]- 309.14560 181.6
[M+CH3COO]- 323.16125 207.3
[M+Na-2H]- 285.12207 168.3
[M]+ 264.14685 161.5
[M]- 264.14795 161.5
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

No patent data available for this compound.