CID 4868420

3-(4-bromobenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

Structural Information

Molecular Formula
C16H16BrNOS
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)C3=CC=C(C=C3)Br)N
InChI
InChI=1S/C16H16BrNOS/c1-9-2-7-12-13(8-9)20-16(18)14(12)15(19)10-3-5-11(17)6-4-10/h3-6,9H,2,7-8,18H2,1H3
InChIKey
WPAFOYNQSRQPDJ-UHFFFAOYSA-N
Compound name
(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0136 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02088 169.4
[M+Na]+ 372.00282 180.6
[M-H]- 348.00632 179.1
[M+NH4]+ 367.04742 189.5
[M+K]+ 387.97676 167.4
[M+H-H2O]+ 332.01086 169.5
[M+HCOO]- 394.01180 183.5
[M+CH3COO]- 408.02745 182.7
[M+Na-2H]- 369.98827 169.6
[M]+ 349.01305 187.2
[M]- 349.01415 187.2
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.