CID 135926893

Sodium (4-oxo-3,4-dihydroquinazolin-2-yl)methanesulfonate

Structural Information

Molecular Formula
C9H8N2O4S
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)CS(=O)(=O)O
InChI
InChI=1S/C9H8N2O4S/c12-9-6-3-1-2-4-7(6)10-8(11-9)5-16(13,14)15/h1-4H,5H2,(H,10,11,12)(H,13,14,15)
InChIKey
QCBKTJMSRXKSMM-UHFFFAOYSA-N
Compound name
(4-oxo-3H-quinazolin-2-yl)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.02048 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02776 147.6
[M+Na]+ 263.00970 158.3
[M-H]- 239.01320 147.6
[M+NH4]+ 258.05430 162.9
[M+K]+ 278.98364 153.3
[M+H-H2O]+ 223.01774 141.6
[M+HCOO]- 285.01868 161.1
[M+CH3COO]- 299.03433 181.8
[M+Na-2H]- 260.99515 154.8
[M]+ 240.01993 149.8
[M]- 240.02103 149.8
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.