CID 3059642

Lu 25053

Structural Information

Molecular Formula
C15H18N2O2S
SMILES
CC(C)(C#C)NCC(COC1=C2C=NSC2=CC=C1)O
InChI
InChI=1S/C15H18N2O2S/c1-4-15(2,3)16-8-11(18)10-19-13-6-5-7-14-12(13)9-17-20-14/h1,5-7,9,11,16,18H,8,10H2,2-3H3
InChIKey
BZUWRXWHSINBLC-UHFFFAOYSA-N
Compound name
1-(1,2-benzothiazol-4-yloxy)-3-(2-methylbut-3-yn-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

290.1089 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11618 176.6
[M+Na]+ 313.09812 186.3
[M-H]- 289.10162 177.1
[M+NH4]+ 308.14272 191.4
[M+K]+ 329.07206 180.7
[M+H-H2O]+ 273.10616 164.0
[M+HCOO]- 335.10710 186.8
[M+CH3COO]- 349.12275 206.0
[M+Na-2H]- 311.08357 177.8
[M]+ 290.10835 175.3
[M]- 290.10945 175.3
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