CID 72846

Centazolone

Structural Information

Molecular Formula
C12H9N3O
SMILES
C1=CC=C2C=C3C(=CC2=C1)C(=O)N(C=N3)N
InChI
InChI=1S/C12H9N3O/c13-15-7-14-11-6-9-4-2-1-3-8(9)5-10(11)12(15)16/h1-7H,13H2
InChIKey
CZXUQBVMAUWSBX-UHFFFAOYSA-N
Compound name
3-aminobenzo[g]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

32
Patents

211.07455 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.08183 142.6
[M+Na]+ 234.06377 154.8
[M-H]- 210.06727 146.0
[M+NH4]+ 229.10837 160.7
[M+K]+ 250.03771 149.4
[M+H-H2O]+ 194.07181 134.5
[M+HCOO]- 256.07275 165.3
[M+CH3COO]- 270.08840 156.2
[M+Na-2H]- 232.04922 153.9
[M]+ 211.07400 143.8
[M]- 211.07510 143.8
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