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

3
Patents

253.05614 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.063416 154.7
[M+Na]+ 276.045358 165.0
[M-H]- 252.048864 163.1
[M+NH4]+ 271.089963 174.9
[M+K]+ 292.019298 159.4
[M+H-H2O]+ 236.053400 148.6
[M+HCOO]- 298.054341 175.7
[M+CH3COO]- 312.069991 168.3
[M+Na-2H]- 274.030806 158.0
[M]+ 253.05559142 157.1
[M]- 253.05668858 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