CID 2314623

Cct007093

Structural Information

Molecular Formula
C15H12OS2
SMILES
C1/C(=C\C2=CC=CS2)/C(=O)/C(=C/C3=CC=CS3)/C1
InChI
InChI=1S/C15H12OS2/c16-15-11(9-13-3-1-7-17-13)5-6-12(15)10-14-4-2-8-18-14/h1-4,7-10H,5-6H2/b11-9+,12-10+
InChIKey
KPFZCKDPBMGECB-WGDLNXRISA-N
Compound name
(2E,5E)-2,5-bis(thiophen-2-ylmethylidene)cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
Patents

272.03296 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.04024 166.9
[M+Na]+ 295.02218 178.4
[M-H]- 271.02568 178.5
[M+NH4]+ 290.06678 190.1
[M+K]+ 310.99612 172.8
[M+H-H2O]+ 255.03022 163.0
[M+HCOO]- 317.03116 184.4
[M+CH3COO]- 331.04681 180.6
[M+Na-2H]- 293.00763 161.6
[M]+ 272.03241 169.7
[M]- 272.03351 169.7
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