CID 2828593

4-methyl-n,6-diphenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxamide

Structural Information

Molecular Formula
C18H17N3OS
SMILES
CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C(=O)NC3=CC=CC=C3
InChI
InChI=1S/C18H17N3OS/c1-12-15(17(22)20-14-10-6-3-7-11-14)16(21-18(23)19-12)13-8-4-2-5-9-13/h2-11,16H,1H3,(H,20,22)(H2,19,21,23)
InChIKey
XHVDKHPVDSMLJL-UHFFFAOYSA-N
Compound name
6-methyl-N,4-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

323.10922 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11650 174.4
[M+Na]+ 346.09844 180.4
[M-H]- 322.10194 178.4
[M+NH4]+ 341.14304 184.4
[M+K]+ 362.07238 171.9
[M+H-H2O]+ 306.10648 165.4
[M+HCOO]- 368.10742 186.0
[M+CH3COO]- 382.12307 182.8
[M+Na-2H]- 344.08389 175.1
[M]+ 323.10867 169.0
[M]- 323.10977 169.0
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