CID 392034

Nsc691833

Structural Information

Molecular Formula
C16H14BrN5O2
SMILES
CC1=NNC(=O)C1C2C(C(=NNC2=O)C3=CNC4=CC=CC=C43)Br
InChI
InChI=1S/C16H14BrN5O2/c1-7-11(15(23)21-19-7)12-13(17)14(20-22-16(12)24)9-6-18-10-5-3-2-4-8(9)10/h2-6,11-13,18H,1H3,(H,21,23)(H,22,24)
InChIKey
CTXDHXWHBFPWLD-UHFFFAOYSA-N
Compound name
4-bromo-3-(1H-indol-3-yl)-5-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-4,5-dihydro-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.03308 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.04036 181.9
[M+Na]+ 410.02230 194.6
[M-H]- 386.02580 186.7
[M+NH4]+ 405.06690 193.7
[M+K]+ 425.99624 180.0
[M+H-H2O]+ 370.03034 180.0
[M+HCOO]- 432.03128 193.4
[M+CH3COO]- 446.04693 192.5
[M+Na-2H]- 408.00775 181.6
[M]+ 387.03253 196.6
[M]- 387.03363 196.6
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.