CID 3004027

Nsc623061

Structural Information

Molecular Formula
C19H15N3O2S2
SMILES
COC(=O)C1=NC(=S)NC(C1C2=NC3=CC=CC=C3S2)C4=CC=CC=C4
InChI
InChI=1S/C19H15N3O2S2/c1-24-18(23)16-14(17-20-12-9-5-6-10-13(12)26-17)15(21-19(25)22-16)11-7-3-2-4-8-11/h2-10,14-15H,1H3,(H,21,25)
InChIKey
ZBRZDYNVWPWRBQ-UHFFFAOYSA-N
Compound name
methyl 5-(1,3-benzothiazol-2-yl)-6-phenyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.06058 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.06786 184.9
[M+Na]+ 404.04980 195.4
[M-H]- 380.05330 190.9
[M+NH4]+ 399.09440 196.0
[M+K]+ 420.02374 187.0
[M+H-H2O]+ 364.05784 177.4
[M+HCOO]- 426.05878 192.9
[M+CH3COO]- 440.07443 194.3
[M+Na-2H]- 402.03525 184.2
[M]+ 381.06003 187.2
[M]- 381.06113 187.2
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.