CID 9571399

Nsc652031

Structural Information

Molecular Formula
C19H14N4O2S2
SMILES
COC1=CC=C(C=C1)/C=N/N2C=NC3=C(C2=O)SC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C19H14N4O2S2/c1-25-15-9-7-13(8-10-15)11-21-22-12-20-17-16(18(22)24)27-19(26)23(17)14-5-3-2-4-6-14/h2-12H,1H3/b21-11+
InChIKey
DPMGIKOJHXBZMW-SRZZPIQSSA-N
Compound name
6-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

394.05582 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06310 190.3
[M+Na]+ 417.04504 204.2
[M-H]- 393.04854 199.8
[M+NH4]+ 412.08964 202.2
[M+K]+ 433.01898 195.3
[M+H-H2O]+ 377.05308 181.5
[M+HCOO]- 439.05402 205.7
[M+CH3COO]- 453.06967 201.5
[M+Na-2H]- 415.03049 192.5
[M]+ 394.05527 197.8
[M]- 394.05637 197.8
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

No patent data available for this compound.