CID 91885409

Scr7

Structural Information

Molecular Formula
C18H14N4OS
SMILES
C1=CC=C(C=C1)C=NC2=C(NC(=S)NC2=O)N=CC3=CC=CC=C3
InChI
InChI=1S/C18H14N4OS/c23-17-15(19-11-13-7-3-1-4-8-13)16(21-18(24)22-17)20-12-14-9-5-2-6-10-14/h1-12H,(H2,21,22,23,24)
InChIKey
NEEVCWPRIZJJRJ-UHFFFAOYSA-N
Compound name
5,6-bis(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

345
Patents

334.08884 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09612 176.8
[M+Na]+ 357.07806 185.8
[M-H]- 333.08156 184.1
[M+NH4]+ 352.12266 187.5
[M+K]+ 373.05200 176.4
[M+H-H2O]+ 317.08610 166.5
[M+HCOO]- 379.08704 196.4
[M+CH3COO]- 393.10269 187.0
[M+Na-2H]- 355.06351 181.6
[M]+ 334.08829 175.9
[M]- 334.08939 175.9
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

patents stripe