CID 44129603

1-methyl-8-(phenylamino)-4,5-dihydro-1h-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

Structural Information

Molecular Formula
C17H15N5O2
SMILES
CN1C2=C(CCC3=CN=C(N=C32)NC4=CC=CC=C4)C(=N1)C(=O)O
InChI
InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)
InChIKey
ZOBRPBVIEUWYJR-UHFFFAOYSA-N
Compound name
8-anilino-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

321.1226 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.129876 174.4
[M+Na]+ 344.111818 183.2
[M-H]- 320.115324 177.0
[M+NH4]+ 339.156423 185.8
[M+K]+ 360.085758 177.0
[M+H-H2O]+ 304.119860 164.0
[M+HCOO]- 366.120801 190.2
[M+CH3COO]- 380.136451 183.9
[M+Na-2H]- 342.097266 179.3
[M]+ 321.12205142 174.0
[M]- 321.12314858 174.0
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