CID 482697

485842-97-5

Structural Information

Molecular Formula
C13H9NO2S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3(C=CC(=O)C=C3)O
InChI
InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H
InChIKey
SDYBYKXWYDVVKP-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

45
Patents

243.0354 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.042676 150.4
[M+Na]+ 266.024618 162.1
[M-H]- 242.028124 156.8
[M+NH4]+ 261.069223 171.5
[M+K]+ 281.998558 156.9
[M+H-H2O]+ 226.032660 144.4
[M+HCOO]- 288.033601 168.8
[M+CH3COO]- 302.049251 164.1
[M+Na-2H]- 264.010066 156.0
[M]+ 243.03485142 153.4
[M]- 243.03594858 153.4
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