CID 452956

3-bz-hept

Structural Information

Molecular Formula
C21H22N2O4S
SMILES
CC1=C(N(C(=O)N(C1=O)CC2=CC=CC=C2)COCCO)SC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O4S/c1-16-19(25)22(14-17-8-4-2-5-9-17)21(26)23(15-27-13-12-24)20(16)28-18-10-6-3-7-11-18/h2-11,24H,12-15H2,1H3
InChIKey
RFARVEIYSARPOC-UHFFFAOYSA-N
Compound name
3-benzyl-1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

398.13004 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13732 193.6
[M+Na]+ 421.11926 202.6
[M-H]- 397.12276 199.8
[M+NH4]+ 416.16386 201.8
[M+K]+ 437.09320 195.5
[M+H-H2O]+ 381.12730 183.1
[M+HCOO]- 443.12824 208.8
[M+CH3COO]- 457.14389 218.1
[M+Na-2H]- 419.10471 194.0
[M]+ 398.12949 199.7
[M]- 398.13059 199.7
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

patents stripe