CID 3004685

Nsc659517

Structural Information

Molecular Formula
C11H8Cl2N2OS
SMILES
C=CCN1C(=O)C2=C(C(=CC(=C2)Cl)Cl)NC1=S
InChI
InChI=1S/C11H8Cl2N2OS/c1-2-3-15-10(16)7-4-6(12)5-8(13)9(7)14-11(15)17/h2,4-5H,1,3H2,(H,14,17)
InChIKey
BGQKBXAPJYTARF-UHFFFAOYSA-N
Compound name
6,8-dichloro-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.97345 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.98073 153.9
[M+Na]+ 308.96267 167.6
[M-H]- 284.96617 155.1
[M+NH4]+ 304.00727 170.3
[M+K]+ 324.93661 158.8
[M+H-H2O]+ 268.97071 149.3
[M+HCOO]- 330.97165 159.4
[M+CH3COO]- 344.98730 165.9
[M+Na-2H]- 306.94812 156.1
[M]+ 285.97290 158.7
[M]- 285.97400 158.7
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.