CID 657947

3-allyl-2-mercapto-3h-quinazolin-4-one

Structural Information

Molecular Formula
C11H10N2OS
SMILES
C=CCN1C(=O)C2=CC=CC=C2NC1=S
InChI
InChI=1S/C11H10N2OS/c1-2-7-13-10(14)8-5-3-4-6-9(8)12-11(13)15/h2-6H,1,7H2,(H,12,15)
InChIKey
SJUBWTIKDYWHEB-UHFFFAOYSA-N
Compound name
3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

6
Patents

218.05139 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.058666 143.6
[M+Na]+ 241.040608 155.2
[M-H]- 217.044114 144.9
[M+NH4]+ 236.085213 161.1
[M+K]+ 257.014548 148.5
[M+H-H2O]+ 201.048650 137.2
[M+HCOO]- 263.049591 158.9
[M+CH3COO]- 277.065241 156.2
[M+Na-2H]- 239.026056 148.3
[M]+ 218.05084142 145.0
[M]- 218.05193858 145.0
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