CID 3005143

Nsc677202

Structural Information

Molecular Formula
C17H16N4O3S2
SMILES
CCOC(=O)C(C1=NN2C(=O)C=C(N=C2S1)C)C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C17H16N4O3S2/c1-3-24-16(23)13(14(25)19-11-7-5-4-6-8-11)15-20-21-12(22)9-10(2)18-17(21)26-15/h4-9,13H,3H2,1-2H3,(H,19,25)
InChIKey
GVVIGULNRXKJEI-UHFFFAOYSA-N
Compound name
ethyl 3-anilino-2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-3-sulfanylidenepropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.06638 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.07366 186.3
[M+Na]+ 411.05560 195.8
[M-H]- 387.05910 190.7
[M+NH4]+ 406.10020 197.3
[M+K]+ 427.02954 189.6
[M+H-H2O]+ 371.06364 178.7
[M+HCOO]- 433.06458 196.5
[M+CH3COO]- 447.08023 217.6
[M+Na-2H]- 409.04105 186.3
[M]+ 388.06583 193.0
[M]- 388.06693 193.0
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.