CID 135499333

Nsc652045

Structural Information

Molecular Formula
C21H14N6OS
SMILES
CC1=NC2=C(C(=O)N1)S/C(=C(/C#N)\C3=NC4=CC=CC=C4N3)/N2C5=CC=CC=C5
InChI
InChI=1S/C21H14N6OS/c1-12-23-19-17(20(28)24-12)29-21(27(19)13-7-3-2-4-8-13)14(11-22)18-25-15-9-5-6-10-16(15)26-18/h2-10H,1H3,(H,25,26)(H,23,24,28)/b21-14-
InChIKey
WRAZPHCLFUOTNS-STZFKDTASA-N
Compound name
(2Z)-2-(1H-benzimidazol-2-yl)-2-(5-methyl-7-oxo-3-phenyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.09497 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10225 199.2
[M+Na]+ 421.08419 212.5
[M-H]- 397.08769 200.7
[M+NH4]+ 416.12879 206.8
[M+K]+ 437.05813 200.6
[M+H-H2O]+ 381.09223 183.3
[M+HCOO]- 443.09317 205.5
[M+CH3COO]- 457.10882 205.5
[M+Na-2H]- 419.06964 196.6
[M]+ 398.09442 194.5
[M]- 398.09552 194.5
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.