CID 3162025

2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonyl chloride

Structural Information

Molecular Formula
C8H5ClN2O4S
SMILES
C1=CC2=C(C=C1S(=O)(=O)Cl)C(=O)NC(=O)N2
InChI
InChI=1S/C8H5ClN2O4S/c9-16(14,15)4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
InChIKey
LEFXQSDJQGOMPS-UHFFFAOYSA-N
Compound name
2,4-dioxo-1H-quinazoline-6-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

259.96585 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.97313 147.3
[M+Na]+ 282.95507 160.0
[M-H]- 258.95857 147.9
[M+NH4]+ 277.99967 162.8
[M+K]+ 298.92901 153.4
[M+H-H2O]+ 242.96311 142.5
[M+HCOO]- 304.96405 156.6
[M+CH3COO]- 318.97970 183.1
[M+Na-2H]- 280.94052 153.9
[M]+ 259.96530 150.7
[M]- 259.96640 150.7
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