CID 485162

2,3-dihydro-3-phenyl-5-(4-methylbenzoylmethyl)thio-6-methyl-2-thioxothiazolo[4,5-d]pyrimidine-7(6h)-one

Structural Information

Molecular Formula
C21H17N3O2S3
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NC3=C(C(=O)N2C)SC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C21H17N3O2S3/c1-13-8-10-14(11-9-13)16(25)12-28-20-22-18-17(19(26)23(20)2)29-21(27)24(18)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKey
JNROGYMBDTXYDP-UHFFFAOYSA-N
Compound name
6-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.04828 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.05556 198.2
[M+Na]+ 462.03750 211.7
[M-H]- 438.04100 205.4
[M+NH4]+ 457.08210 208.1
[M+K]+ 478.01144 201.1
[M+H-H2O]+ 422.04554 191.3
[M+HCOO]- 484.04648 204.2
[M+CH3COO]- 498.06213 207.5
[M+Na-2H]- 460.02295 196.8
[M]+ 439.04773 204.8
[M]- 439.04883 204.8
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.