CID 5816608

Nsc637596

Structural Information

Molecular Formula
C20H18N4OS
SMILES
CC1=CC(=CC=C1)C2=NN=C3N2C(=O)/C(=C/C4=CC=C(C=C4)N(C)C)/S3
InChI
InChI=1S/C20H18N4OS/c1-13-5-4-6-15(11-13)18-21-22-20-24(18)19(25)17(26-20)12-14-7-9-16(10-8-14)23(2)3/h4-12H,1-3H3/b17-12-
InChIKey
SAYBWVRSIYUUSO-ATVHPVEESA-N
Compound name
(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-3-(3-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.12012 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.12740 187.0
[M+Na]+ 385.10934 199.7
[M-H]- 361.11284 197.6
[M+NH4]+ 380.15394 201.9
[M+K]+ 401.08328 193.2
[M+H-H2O]+ 345.11738 178.3
[M+HCOO]- 407.11832 206.9
[M+CH3COO]- 421.13397 199.2
[M+Na-2H]- 383.09479 185.9
[M]+ 362.11957 194.2
[M]- 362.12067 194.2
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.