CID 3051855

Lu 24329

Structural Information

Molecular Formula
C13H18N2O2S
SMILES
CC(C)NCC(COC1=C2C=NSC2=CC=C1)O
InChI
InChI=1S/C13H18N2O2S/c1-9(2)14-6-10(16)8-17-12-4-3-5-13-11(12)7-15-18-13/h3-5,7,9-10,14,16H,6,8H2,1-2H3
InChIKey
JCMBRWFSEQUKDN-UHFFFAOYSA-N
Compound name
1-(1,2-benzothiazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

266.1089 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11618 159.3
[M+Na]+ 289.09812 166.5
[M-H]- 265.10162 161.4
[M+NH4]+ 284.14272 177.1
[M+K]+ 305.07206 163.1
[M+H-H2O]+ 249.10616 152.7
[M+HCOO]- 311.10710 176.1
[M+CH3COO]- 325.12275 196.0
[M+Na-2H]- 287.08357 161.4
[M]+ 266.10835 164.0
[M]- 266.10945 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

patents stripe