CID 132754

Af-cx 921xx

Structural Information

Molecular Formula
C15H11NOS
SMILES
C1=CC=C(C=C1)C(=N)C2=C(C3=CC=CC=C3S2)O
InChI
InChI=1S/C15H11NOS/c16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15/h1-9,16-17H
InChIKey
OHUOHBAWAAPIDL-UHFFFAOYSA-N
Compound name
2-(benzenecarboximidoyl)-1-benzothiophen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

11
Patents

253.05614 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06342 153.9
[M+Na]+ 276.04536 163.6
[M-H]- 252.04886 161.3
[M+NH4]+ 271.08996 173.6
[M+K]+ 292.01930 157.5
[M+H-H2O]+ 236.05340 148.0
[M+HCOO]- 298.05434 174.0
[M+CH3COO]- 312.06999 167.0
[M+Na-2H]- 274.03081 157.8
[M]+ 253.05559 155.4
[M]- 253.05669 155.4
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