CID 3246390

Cambinol

Structural Information

Molecular Formula
C21H16N2O2S
SMILES
C1=CC=C(C=C1)C2=C(C(=O)NC(=S)N2)CC3=C(C=CC4=CC=CC=C43)O
InChI
InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
InChIKey
RVNSQVIUFZVNAU-UHFFFAOYSA-N
Compound name
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

56
References

577
Patents

360.09326 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.10054 183.1
[M+Na]+ 383.08248 193.3
[M-H]- 359.08598 187.8
[M+NH4]+ 378.12708 192.6
[M+K]+ 399.05642 182.9
[M+H-H2O]+ 343.09052 174.1
[M+HCOO]- 405.09146 194.8
[M+CH3COO]- 419.10711 192.1
[M+Na-2H]- 381.06793 186.1
[M]+ 360.09271 182.0
[M]- 360.09381 182.0
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