CID 786646

(1r)-1-(1,3-benzothiazol-2-yl)ethan-1-ol

Structural Information

Molecular Formula
C9H9NOS
SMILES
C[C@H](C1=NC2=CC=CC=C2S1)O
InChI
InChI=1S/C9H9NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-6,11H,1H3/t6-/m1/s1
InChIKey
AVXZTUFERFFNCR-ZCFIWIBFSA-N
Compound name
(1R)-1-(1,3-benzothiazol-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

60
Patents

179.04048 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 134.2
[M+Na]+ 202.02970 144.9
[M-H]- 178.03320 137.3
[M+NH4]+ 197.07430 156.3
[M+K]+ 218.00364 141.5
[M+H-H2O]+ 162.03774 129.1
[M+HCOO]- 224.03868 152.3
[M+CH3COO]- 238.05433 148.4
[M+Na-2H]- 200.01515 138.6
[M]+ 179.03993 137.6
[M]- 179.04103 137.6
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