CID 95745

6265-55-0

Structural Information

Molecular Formula
C13H9NOS
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)O
InChI
InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H
InChIKey
ODMDLCWSMSFWCW-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

186
Patents

227.04048 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04776 145.8
[M+Na]+ 250.02970 157.6
[M-H]- 226.03320 152.3
[M+NH4]+ 245.07430 165.9
[M+K]+ 266.00364 152.0
[M+H-H2O]+ 210.03774 139.7
[M+HCOO]- 272.03868 165.3
[M+CH3COO]- 286.05433 159.8
[M+Na-2H]- 248.01515 151.0
[M]+ 227.03993 149.1
[M]- 227.04103 149.1
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