CID 135964606

4(3h)-pyrimidinone, 6-[(2,6-difluorophenyl)methyl]-5-methyl-2-[[3-(3-nitrophenyl)-2-propynyl]thio]-

Structural Information

Molecular Formula
C21H15F2N3O3S
SMILES
CC1=C(N=C(NC1=O)SCC#CC2=CC(=CC=C2)[N+](=O)[O-])CC3=C(C=CC=C3F)F
InChI
InChI=1S/C21H15F2N3O3S/c1-13-19(12-16-17(22)8-3-9-18(16)23)24-21(25-20(13)27)30-10-4-6-14-5-2-7-15(11-14)26(28)29/h2-3,5,7-9,11H,10,12H2,1H3,(H,24,25,27)
InChIKey
BSCXYKPNHHSPRI-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(3-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.08023 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.08751 203.1
[M+Na]+ 450.06945 212.8
[M-H]- 426.07295 203.7
[M+NH4]+ 445.11405 207.8
[M+K]+ 466.04339 199.2
[M+H-H2O]+ 410.07749 189.0
[M+HCOO]- 472.07843 210.6
[M+CH3COO]- 486.09408 221.6
[M+Na-2H]- 448.05490 201.4
[M]+ 427.07968 195.3
[M]- 427.08078 195.3
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.