CID 3000401

I-bpu-s

Structural Information

Molecular Formula
C21H22N2O2S2
SMILES
CC(C)C1=C(N(C(=S)NC1=O)COCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O2S2/c1-15(2)18-19(24)22-21(26)23(14-25-13-16-9-5-3-6-10-16)20(18)27-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,22,24,26)
InChIKey
KSOIFKYBUIPLKI-UHFFFAOYSA-N
Compound name
1-(phenylmethoxymethyl)-6-phenylsulfanyl-5-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

398.11227 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11955 189.7
[M+Na]+ 421.10149 198.1
[M-H]- 397.10499 195.1
[M+NH4]+ 416.14609 198.3
[M+K]+ 437.07543 188.7
[M+H-H2O]+ 381.10953 180.4
[M+HCOO]- 443.11047 198.4
[M+CH3COO]- 457.12612 198.1
[M+Na-2H]- 419.08694 188.4
[M]+ 398.11172 192.9
[M]- 398.11282 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.