CID 24742986

945553-94-6

Structural Information

Molecular Formula
C20H12ClFN4O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C20H12ClFN4O4S/c21-15-8-12(6-7-16(15)22)25-20-14-9-18(26(27)28)19(10-17(14)23-11-24-20)31(29,30)13-4-2-1-3-5-13/h1-11H,(H,23,24,25)
InChIKey
IBXBOQKFZSMVOL-UHFFFAOYSA-N
Compound name
7-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

458.02518 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.03246 199.3
[M+Na]+ 481.01440 207.2
[M-H]- 457.01790 206.2
[M+NH4]+ 476.05900 205.5
[M+K]+ 496.98834 195.5
[M+H-H2O]+ 441.02244 192.6
[M+HCOO]- 503.02338 209.9
[M+CH3COO]- 517.03903 224.1
[M+Na-2H]- 478.99985 207.5
[M]+ 458.02463 201.0
[M]- 458.02573 201.0
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

patents stripe