CID 3033973

Thioindigo

Structural Information

Molecular Formula
C16H8O2S2
SMILES
C1=CC=C2C(=C1)C(=O)/C(=C/3\C(=O)C4=CC=CC=C4S3)/S2
InChI
InChI=1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H/b16-15-
InChIKey
JOUDBUYBGJYFFP-NXVVXOECSA-N
Compound name
(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

42668
Patents

295.99658 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.00386 166.5
[M+Na]+ 318.98580 178.7
[M-H]- 294.98930 176.0
[M+NH4]+ 314.03040 189.0
[M+K]+ 334.95974 172.3
[M+H-H2O]+ 278.99384 163.2
[M+HCOO]- 340.99478 179.8
[M+CH3COO]- 355.01043 179.6
[M+Na-2H]- 316.97125 165.7
[M]+ 295.99603 169.7
[M]- 295.99713 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