CID 16926

D & c red no. 30

Structural Information

Molecular Formula
C18H10Cl2O2S2
SMILES
CC1=CC(=CC2=C1C(=O)C(=C3C(=O)C4=C(S3)C=C(C=C4C)Cl)S2)Cl
InChI
InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3
InChIKey
NDDLLTAIKYHPOD-UHFFFAOYSA-N
Compound name
6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

5081
Patents

391.94992 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.95720 191.2
[M+Na]+ 414.93914 205.7
[M-H]- 390.94264 200.9
[M+NH4]+ 409.98374 211.9
[M+K]+ 430.91308 197.2
[M+H-H2O]+ 374.94718 189.9
[M+HCOO]- 436.94812 193.9
[M+CH3COO]- 450.96377 203.1
[M+Na-2H]- 412.92459 186.0
[M]+ 391.94937 199.4
[M]- 391.95047 199.4
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

patents stripe