CID 280923

3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one

Structural Information

Molecular Formula
C11H12OS2
SMILES
CSC(=CC(=O)C1=CC=CC=C1)SC
InChI
InChI=1S/C11H12OS2/c1-13-11(14-2)8-10(12)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey
BKRQPGGEQSTJFK-UHFFFAOYSA-N
Compound name
3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

48
Patents

224.03296 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.04024 146.7
[M+Na]+ 247.02218 153.5
[M-H]- 223.02568 149.9
[M+NH4]+ 242.06678 165.4
[M+K]+ 262.99612 148.8
[M+H-H2O]+ 207.03022 140.7
[M+HCOO]- 269.03116 158.0
[M+CH3COO]- 283.04681 187.3
[M+Na-2H]- 245.00763 146.1
[M]+ 224.03241 149.0
[M]- 224.03351 149.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe