CID 268122

(1,3-benzothiazol-2-yl)methanol

Structural Information

Molecular Formula
C8H7NOS
SMILES
C1=CC=C2C(=C1)N=C(S2)CO
InChI
InChI=1S/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2
InChIKey
PQXMQZYDBQBWNL-UHFFFAOYSA-N
Compound name
1,3-benzothiazol-2-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

398
Patents

165.02484 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03212 129.0
[M+Na]+ 188.01406 140.6
[M-H]- 164.01756 132.2
[M+NH4]+ 183.05866 151.7
[M+K]+ 203.98800 136.9
[M+H-H2O]+ 148.02210 124.0
[M+HCOO]- 210.02304 148.6
[M+CH3COO]- 224.03869 143.8
[M+Na-2H]- 185.99951 135.0
[M]+ 165.02429 132.6
[M]- 165.02539 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