CID 490031

Thiazolo[4,5-d]pyrimidin-7(6h)-one, 2,3-dihydro-3,6-dimethyl-5-[[2-(4-methylphenyl)-2-oxoethyl]thio]-2-thioxo-

Structural Information

Molecular Formula
C16H15N3O2S3
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NC3=C(C(=O)N2C)SC(=S)N3C
InChI
InChI=1S/C16H15N3O2S3/c1-9-4-6-10(7-5-9)11(20)8-23-15-17-13-12(14(21)19(15)3)24-16(22)18(13)2/h4-7H,8H2,1-3H3
InChIKey
SAAOFWBPQJMMMK-UHFFFAOYSA-N
Compound name
3,6-dimethyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-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

377.03265 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.03993 180.6
[M+Na]+ 400.02187 194.6
[M-H]- 376.02537 185.2
[M+NH4]+ 395.06647 193.4
[M+K]+ 415.99581 185.3
[M+H-H2O]+ 360.02991 174.8
[M+HCOO]- 422.03085 186.3
[M+CH3COO]- 436.04650 191.1
[M+Na-2H]- 398.00732 178.7
[M]+ 377.03210 188.0
[M]- 377.03320 188.0
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.