CID 11653652

Chembl526479

Structural Information

Molecular Formula
C22H23N5O
SMILES
C1CNCCC1N2C=C(C(=N2)C3=CC=NC=C3)C4=CC5=C(C=C4)/C(=N/O)/CC5
InChI
InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
InChIKey
KWEFZSZCLBHIEQ-YYADALCUSA-N
Compound name
(NE)-N-[5-(1-piperidin-4-yl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

373.19025 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.197526 187.8
[M+Na]+ 396.179468 192.9
[M-H]- 372.182974 194.8
[M+NH4]+ 391.224073 197.0
[M+K]+ 412.153408 185.1
[M+H-H2O]+ 356.187510 175.8
[M+HCOO]- 418.188451 202.2
[M+CH3COO]- 432.204101 195.4
[M+Na-2H]- 394.164916 186.4
[M]+ 373.18970142 181.1
[M]- 373.19079858 181.1
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