CID 37328

Brn 0568300

Structural Information

Molecular Formula
C21H18N2OS
SMILES
CC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C21H18N2OS/c1-13-22-20-19(17-8-4-5-9-18(17)25-20)21(24)23(13)16-11-10-14-6-2-3-7-15(14)12-16/h2-3,6-7,10-12H,4-5,8-9H2,1H3
InChIKey
OHDOQPWQQWAIDI-UHFFFAOYSA-N
Compound name
2-methyl-3-naphthalen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.11398 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12126 180.1
[M+Na]+ 369.10320 191.9
[M-H]- 345.10670 187.5
[M+NH4]+ 364.14780 196.5
[M+K]+ 385.07714 184.1
[M+H-H2O]+ 329.11124 171.5
[M+HCOO]- 391.11218 193.6
[M+CH3COO]- 405.12783 191.2
[M+Na-2H]- 367.08865 183.2
[M]+ 346.11343 183.4
[M]- 346.11453 183.4
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.