CID 3005324

Nsc690961

Structural Information

Molecular Formula
C20H15N5OS2
SMILES
C1=CC=C(C=C1)C2=CN(C3=NC(=S)NC(=C23)NC(=S)N)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C20H15N5OS2/c21-19(27)22-16-15-14(12-7-3-1-4-8-12)11-25(17(15)24-20(28)23-16)18(26)13-9-5-2-6-10-13/h1-11H,(H4,21,22,23,24,27,28)
InChIKey
OPKWGNCDIPRLRJ-UHFFFAOYSA-N
Compound name
(7-benzoyl-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.0718 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.07908 189.8
[M+Na]+ 428.06102 200.2
[M-H]- 404.06452 195.8
[M+NH4]+ 423.10562 199.1
[M+K]+ 444.03496 189.9
[M+H-H2O]+ 388.06906 182.2
[M+HCOO]- 450.07000 200.3
[M+CH3COO]- 464.08565 198.6
[M+Na-2H]- 426.04647 191.0
[M]+ 405.07125 190.4
[M]- 405.07235 190.4
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.