CID 329163

Mls000757022

Structural Information

Molecular Formula
C21H16Cl2N2OS2
SMILES
CC1(C(=C)SC(=NC2=CC=CC=C2Cl)N1C(=O)C3=C(C4=CC=CC=C4S3)Cl)C
InChI
InChI=1S/C21H16Cl2N2OS2/c1-12-21(2,3)25(20(27-12)24-15-10-6-5-9-14(15)22)19(26)18-17(23)13-8-4-7-11-16(13)28-18/h4-11H,1H2,2-3H3
InChIKey
UWGWRVLVWZBCQF-UHFFFAOYSA-N
Compound name
(3-chloro-1-benzothiophen-2-yl)-[2-(2-chlorophenyl)imino-4,4-dimethyl-5-methylidene-1,3-thiazolidin-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

446.00812 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.01540 204.4
[M+Na]+ 468.99734 217.6
[M-H]- 445.00084 215.9
[M+NH4]+ 464.04194 222.4
[M+K]+ 484.97128 208.9
[M+H-H2O]+ 429.00538 199.9
[M+HCOO]- 491.00632 209.2
[M+CH3COO]- 505.02197 215.2
[M+Na-2H]- 466.98279 200.3
[M]+ 446.00757 212.7
[M]- 446.00867 212.7
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

No patent data available for this compound.