CID 17860385

6-(hydroxymethyl)benzothiazole

Structural Information

Molecular Formula
C8H7NOS
SMILES
C1=CC2=C(C=C1CO)SC=N2
InChI
InChI=1S/C8H7NOS/c10-4-6-1-2-7-8(3-6)11-5-9-7/h1-3,5,10H,4H2
InChIKey
OZGXSRLIKDPNMX-UHFFFAOYSA-N
Compound name
1,3-benzothiazol-6-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

110
Patents

165.02484 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.032116 129.0
[M+Na]+ 188.014058 140.6
[M-H]- 164.017564 132.2
[M+NH4]+ 183.058663 151.7
[M+K]+ 203.987998 136.9
[M+H-H2O]+ 148.022100 124.0
[M+HCOO]- 210.023041 148.6
[M+CH3COO]- 224.038691 143.8
[M+Na-2H]- 185.999506 135.0
[M]+ 165.02429142 132.6
[M]- 165.02538858 132.6
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

patents stripe