CID 379029

Nsc662791

Structural Information

Molecular Formula
C15H16OS
SMILES
CC1=C(C2=CC=CC=C2C1=O)C(CC=C)SC
InChI
InChI=1S/C15H16OS/c1-4-7-13(17-3)14-10(2)15(16)12-9-6-5-8-11(12)14/h4-6,8-9,13H,1,7H2,2-3H3
InChIKey
GWFPJWNIEWMHQR-UHFFFAOYSA-N
Compound name
2-methyl-3-(1-methylsulfanylbut-3-enyl)inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.0922 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09948 155.5
[M+Na]+ 267.08142 165.1
[M-H]- 243.08492 160.7
[M+NH4]+ 262.12602 177.2
[M+K]+ 283.05536 160.3
[M+H-H2O]+ 227.08946 150.5
[M+HCOO]- 289.09040 173.1
[M+CH3COO]- 303.10605 195.1
[M+Na-2H]- 265.06687 155.1
[M]+ 244.09165 160.2
[M]- 244.09275 160.2
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.