CID 6287560

538340-11-3

Structural Information

Molecular Formula
C18H11Cl2N3O2S
SMILES
COC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=C(C=C(C=C4)Cl)Cl)/SC3=N2
InChI
InChI=1S/C18H11Cl2N3O2S/c1-25-13-6-3-10(4-7-13)16-21-18-23(22-16)17(24)15(26-18)8-11-2-5-12(19)9-14(11)20/h2-9H,1H3/b15-8-
InChIKey
UUROLVKXXBWOJN-NVNXTCNLSA-N
Compound name
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.9949 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.00218 192.6
[M+Na]+ 425.98412 208.1
[M-H]- 401.98762 201.4
[M+NH4]+ 421.02872 207.0
[M+K]+ 441.95806 199.8
[M+H-H2O]+ 385.99216 185.0
[M+HCOO]- 447.99310 201.8
[M+CH3COO]- 462.00875 204.3
[M+Na-2H]- 423.96957 190.1
[M]+ 402.99435 203.0
[M]- 402.99545 203.0
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

No patent data available for this compound.