CID 10777267

(3-amino-1-benzothien-2-yl)(phenyl)methanone

Structural Information

Molecular Formula
C15H11NOS
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C3=CC=CC=C3S2)N
InChI
InChI=1S/C15H11NOS/c16-13-11-8-4-5-9-12(11)18-15(13)14(17)10-6-2-1-3-7-10/h1-9H,16H2
InChIKey
PNQXXUJEXCCYND-UHFFFAOYSA-N
Compound name
(3-amino-1-benzothiophen-2-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

253.05614 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06342 154.7
[M+Na]+ 276.04536 165.0
[M-H]- 252.04886 163.1
[M+NH4]+ 271.08996 174.9
[M+K]+ 292.01930 159.4
[M+H-H2O]+ 236.05340 148.6
[M+HCOO]- 298.05434 175.7
[M+CH3COO]- 312.06999 168.3
[M+Na-2H]- 274.03081 158.0
[M]+ 253.05559 157.1
[M]- 253.05669 157.1
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