CID 387172

Nsc680686

Structural Information

Molecular Formula
C20H18N4O2S
SMILES
CCC1=C(N(C(=S)N(C1=O)C2=CC=CC=C2)CC3=NC4=CC=CC=C4N3)O
InChI
InChI=1S/C20H18N4O2S/c1-2-14-18(25)23(12-17-21-15-10-6-7-11-16(15)22-17)20(27)24(19(14)26)13-8-4-3-5-9-13/h3-11,25H,2,12H2,1H3,(H,21,22)
InChIKey
OKIZLCXYEUWWLE-UHFFFAOYSA-N
Compound name
1-(1H-benzimidazol-2-ylmethyl)-5-ethyl-6-hydroxy-3-phenyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.11505 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12233 190.2
[M+Na]+ 401.10427 203.3
[M-H]- 377.10777 195.1
[M+NH4]+ 396.14887 199.5
[M+K]+ 417.07821 193.4
[M+H-H2O]+ 361.11231 181.0
[M+HCOO]- 423.11325 203.4
[M+CH3COO]- 437.12890 200.0
[M+Na-2H]- 399.08972 190.6
[M]+ 378.11450 194.3
[M]- 378.11560 194.3
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.