CID 135494017

Nsc691838

Structural Information

Molecular Formula
C23H22N6O
SMILES
CC1=NNC(=O)C1C2CC(=NNC2=NCC3=CC=CC=C3)C4=CNC5=CC=CC=C54
InChI
InChI=1S/C23H22N6O/c1-14-21(23(30)29-26-14)17-11-20(18-13-24-19-10-6-5-9-16(18)19)27-28-22(17)25-12-15-7-3-2-4-8-15/h2-10,13,17,21,24H,11-12H2,1H3,(H,25,28)(H,29,30)
InChIKey
UAWZGWSFTXMHCD-UHFFFAOYSA-N
Compound name
4-[6-benzylimino-3-(1H-indol-3-yl)-4,5-dihydro-1H-pyridazin-5-yl]-3-methyl-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.18552 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19280 195.2
[M+Na]+ 421.17474 202.6
[M-H]- 397.17824 200.9
[M+NH4]+ 416.21934 201.8
[M+K]+ 437.14868 192.6
[M+H-H2O]+ 381.18278 183.2
[M+HCOO]- 443.18372 209.4
[M+CH3COO]- 457.19937 202.4
[M+Na-2H]- 419.16019 194.2
[M]+ 398.18497 190.3
[M]- 398.18607 190.3
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

No patent data available for this compound.