CID 5081716

184356-50-1

Structural Information

Molecular Formula
C14H8ClFN4O2
SMILES
C1=CC(=C(C=C1NC2=NC=NC3=C2C=C(C=C3)[N+](=O)[O-])Cl)F
InChI
InChI=1S/C14H8ClFN4O2/c15-11-5-8(1-3-12(11)16)19-14-10-6-9(20(21)22)2-4-13(10)17-7-18-14/h1-7H,(H,17,18,19)
InChIKey
OXLCCXLHESAETR-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

318.03198 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03926 165.6
[M+Na]+ 341.02120 174.7
[M-H]- 317.02470 169.4
[M+NH4]+ 336.06580 177.8
[M+K]+ 356.99514 164.2
[M+H-H2O]+ 301.02924 160.1
[M+HCOO]- 363.03018 183.1
[M+CH3COO]- 377.04583 202.4
[M+Na-2H]- 339.00665 174.9
[M]+ 318.03143 165.2
[M]- 318.03253 165.2
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