CID 482698

Chembl346445

Structural Information

Molecular Formula
C14H10O2S
SMILES
C1=CC=C2C(=C1)C=C(S2)C3(C=CC(=O)C=C3)O
InChI
InChI=1S/C14H10O2S/c15-11-5-7-14(16,8-6-11)13-9-10-3-1-2-4-12(10)17-13/h1-9,16H
InChIKey
TXEIZQHZDIXJLD-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

242.04015 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.04743 151.0
[M+Na]+ 265.02937 162.3
[M-H]- 241.03287 158.7
[M+NH4]+ 260.07397 173.6
[M+K]+ 281.00331 157.0
[M+H-H2O]+ 225.03741 145.8
[M+HCOO]- 287.03835 170.4
[M+CH3COO]- 301.05400 165.0
[M+Na-2H]- 263.01482 156.2
[M]+ 242.03960 153.9
[M]- 242.04070 153.9
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

No patent data available for this compound.