CID 379028

Nsc662790

Structural Information

Molecular Formula
C17H18OS
SMILES
CC1=C(C2=CC=CC=C2C1=O)C3(CCCS3)CC=C
InChI
InChI=1S/C17H18OS/c1-3-9-17(10-6-11-19-17)15-12(2)16(18)14-8-5-4-7-13(14)15/h3-5,7-8H,1,6,9-11H2,2H3
InChIKey
LHEYHCBTPQUECG-UHFFFAOYSA-N
Compound name
2-methyl-3-(2-prop-2-enylthiolan-2-yl)inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.10785 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11513 164.3
[M+Na]+ 293.09707 174.0
[M-H]- 269.10057 172.6
[M+NH4]+ 288.14167 188.4
[M+K]+ 309.07101 168.5
[M+H-H2O]+ 253.10511 159.7
[M+HCOO]- 315.10605 182.1
[M+CH3COO]- 329.12170 177.4
[M+Na-2H]- 291.08252 163.1
[M]+ 270.10730 166.4
[M]- 270.10840 166.4
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.