CID 13545023

2-(5-acetyl-2-thienyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C16H10O3S
SMILES
CC(=O)C1=CC=C(S1)C2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C16H10O3S/c1-9(17)14-6-7-15(20-14)12-8-13(18)10-4-2-3-5-11(10)16(12)19/h2-8H,1H3
InChIKey
CKUFXVCBCYVXJA-UHFFFAOYSA-N
Compound name
2-(5-acetylthiophen-2-yl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.03506 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.04234 161.7
[M+Na]+ 305.02428 172.0
[M-H]- 281.02778 170.4
[M+NH4]+ 300.06888 181.3
[M+K]+ 320.99822 167.3
[M+H-H2O]+ 265.03232 155.9
[M+HCOO]- 327.03326 179.8
[M+CH3COO]- 341.04891 198.8
[M+Na-2H]- 303.00973 161.9
[M]+ 282.03451 165.4
[M]- 282.03561 165.4
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.