CID 378704

Nsc661809

Structural Information

Molecular Formula
C14H12N4OS3
SMILES
CC1=NC2=C(C(=N1)SCC(=O)N)SC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C14H12N4OS3/c1-8-16-12-11(13(17-8)21-7-10(15)19)22-14(20)18(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,15,19)
InChIKey
WWEOLCGXFUSJHZ-UHFFFAOYSA-N
Compound name
2-[(5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.01733 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.02461 171.7
[M+Na]+ 371.00655 184.6
[M-H]- 347.01005 175.3
[M+NH4]+ 366.05115 184.8
[M+K]+ 386.98049 175.1
[M+H-H2O]+ 331.01459 165.8
[M+HCOO]- 393.01553 178.2
[M+CH3COO]- 407.03118 182.0
[M+Na-2H]- 368.99200 172.1
[M]+ 348.01678 175.6
[M]- 348.01788 175.6
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.