CID 3403692

882073-35-0

Structural Information

Molecular Formula
C17H15BrOS
SMILES
C1CC2=CC=CC=C2C(=O)C1CSC3=CC=C(C=C3)Br
InChI
InChI=1S/C17H15BrOS/c18-14-7-9-15(10-8-14)20-11-13-6-5-12-3-1-2-4-16(12)17(13)19/h1-4,7-10,13H,5-6,11H2
InChIKey
NHWMBAYJIOSZGI-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)sulfanylmethyl]-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0027 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.00998 164.0
[M+Na]+ 368.99192 175.0
[M-H]- 344.99542 173.7
[M+NH4]+ 364.03652 182.9
[M+K]+ 384.96586 161.9
[M+H-H2O]+ 328.99996 163.8
[M+HCOO]- 391.00090 177.9
[M+CH3COO]- 405.01655 177.5
[M+Na-2H]- 366.97737 168.6
[M]+ 346.00215 183.0
[M]- 346.00325 183.0
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.