CID 13643300

Permanent red violet mr

Structural Information

Molecular Formula
C16H4Cl4O2S2
SMILES
C1=CC(=C2C(=C1Cl)C(=O)/C(=C\3/C(=O)C4=C(C=CC(=C4S3)Cl)Cl)/S2)Cl
InChI
InChI=1S/C16H4Cl4O2S2/c17-5-1-3-7(19)13-9(5)11(21)15(23-13)16-12(22)10-6(18)2-4-8(20)14(10)24-16/h1-4H/b16-15+
InChIKey
KZFMOINJHMONLW-FOCLMDBBSA-N
Compound name
(2E)-4,7-dichloro-2-(4,7-dichloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1117
Patents

431.84067 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.84795 198.6
[M+Na]+ 454.82989 212.4
[M-H]- 430.83339 205.7
[M+NH4]+ 449.87449 216.9
[M+K]+ 470.80383 204.9
[M+H-H2O]+ 414.83793 198.4
[M+HCOO]- 476.83887 191.6
[M+CH3COO]- 490.85452 208.2
[M+Na-2H]- 452.81534 192.0
[M]+ 431.84012 204.8
[M]- 431.84122 204.8
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