CID 3001990

Vat violet 2

Structural Information

Molecular Formula
C18H10Cl2O2S2
SMILES
CC1=CC(=CC2=C1S/C(=C/3\C(=O)C4=C(S3)C(=CC(=C4)Cl)C)/C2=O)Cl
InChI
InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(21)17(23-15(7)11)18-14(22)12-6-10(20)4-8(2)16(12)24-18/h3-6H,1-2H3/b18-17+
InChIKey
HUGACAUYNJDGTB-ISLYRVAYSA-N
Compound name
(2E)-5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

322
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

literature stripe

Patent stripe

patents stripe