CID 5786806

Nsc637639

Structural Information

Molecular Formula
C20H18N4OS
SMILES
CN(C)C1=CC=C(C=C1)/C=C\2/C(=O)N3C(=NN=C3S2)CC4=CC=CC=C4
InChI
InChI=1S/C20H18N4OS/c1-23(2)16-10-8-15(9-11-16)12-17-19(25)24-18(21-22-20(24)26-17)13-14-6-4-3-5-7-14/h3-12H,13H2,1-2H3/b17-12-
InChIKey
NTCDRAWSLHNGLG-ATVHPVEESA-N
Compound name
(6Z)-3-benzyl-6-[[4-(dimethylamino)phenyl]methylidene]-[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 186.4
[M+Na]+ 385.10934 198.3
[M-H]- 361.11284 196.6
[M+NH4]+ 380.15394 201.1
[M+K]+ 401.08328 191.8
[M+H-H2O]+ 345.11738 177.5
[M+HCOO]- 407.11832 206.4
[M+CH3COO]- 421.13397 198.3
[M+Na-2H]- 383.09479 186.1
[M]+ 362.11957 193.2
[M]- 362.12067 193.2
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.