CID 390422

Nsc687776

Structural Information

Molecular Formula
C21H17ClN4O5S2
SMILES
CC1=CC=CC=C1S(=O)(=O)NN2C=NC3=C(C2=O)C=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H17ClN4O5S2/c1-14-4-2-3-5-20(14)33(30,31)25-26-13-23-19-11-10-17(12-18(19)21(26)27)32(28,29)24-16-8-6-15(22)7-9-16/h2-13,24-25H,1H3
InChIKey
KWRKECDKWDELSB-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-3-[(2-methylphenyl)sulfonylamino]-4-oxoquinazoline-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.0329 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.04018 212.5
[M+Na]+ 527.02212 222.0
[M-H]- 503.02562 220.4
[M+NH4]+ 522.06672 218.0
[M+K]+ 542.99606 213.9
[M+H-H2O]+ 487.03016 203.8
[M+HCOO]- 549.03110 218.7
[M+CH3COO]- 563.04675 237.2
[M+Na-2H]- 525.00757 220.5
[M]+ 504.03235 219.0
[M]- 504.03345 219.0
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.