CID 387170

Nsc680684

Structural Information

Molecular Formula
C21H20N4O2S
SMILES
CCC1=C(N(C(=S)N(C1=O)CC2=NC3=CC=CC=C3N2)CC4=CC=CC=C4)O
InChI
InChI=1S/C21H20N4O2S/c1-2-15-19(26)24(12-14-8-4-3-5-9-14)21(28)25(20(15)27)13-18-22-16-10-6-7-11-17(16)23-18/h3-11,26H,2,12-13H2,1H3,(H,22,23)
InChIKey
JAGGAZZLJJENHI-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-ylmethyl)-1-benzyl-5-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1307 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13798 194.3
[M+Na]+ 415.11992 206.9
[M-H]- 391.12342 199.0
[M+NH4]+ 410.16452 203.0
[M+K]+ 431.09386 196.8
[M+H-H2O]+ 375.12796 184.9
[M+HCOO]- 437.12890 207.2
[M+CH3COO]- 451.14455 203.6
[M+Na-2H]- 413.10537 194.3
[M]+ 392.13015 198.7
[M]- 392.13125 198.7
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.