CID 37775

2-phenyl-5-acetylbenzothiazole

Structural Information

Molecular Formula
C15H11NOS
SMILES
CC(=O)C1=CC2=C(C=C1)SC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C15H11NOS/c1-10(17)12-7-8-14-13(9-12)16-15(18-14)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
VMFVHQCMVQSENS-UHFFFAOYSA-N
Compound name
1-(2-phenyl-1,3-benzothiazol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

253.05614 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06342 154.9
[M+Na]+ 276.04536 166.1
[M-H]- 252.04886 162.5
[M+NH4]+ 271.08996 174.4
[M+K]+ 292.01930 160.9
[M+H-H2O]+ 236.05340 148.2
[M+HCOO]- 298.05434 174.3
[M+CH3COO]- 312.06999 168.6
[M+Na-2H]- 274.03081 158.3
[M]+ 253.05559 159.4
[M]- 253.05669 159.4
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

patents stripe