CID 3784604

Nsc679075

Structural Information

Molecular Formula
C16H10ClN7O3
SMILES
C1=CC(=CC=C1NC2=NNC(=O)C3=C2N=NN3C4=CC=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C16H10ClN7O3/c17-9-1-3-10(4-2-9)18-15-13-14(16(25)21-20-15)23(22-19-13)11-5-7-12(8-6-11)24(26)27/h1-8H,(H,18,20)(H,21,25)
InChIKey
QCLHBRTVWSASGD-UHFFFAOYSA-N
Compound name
4-(4-chloroanilino)-1-(4-nitrophenyl)-6H-triazolo[4,5-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.05338 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.06066 181.8
[M+Na]+ 406.04260 191.5
[M-H]- 382.04610 186.2
[M+NH4]+ 401.08720 187.8
[M+K]+ 422.01654 179.4
[M+H-H2O]+ 366.05064 174.4
[M+HCOO]- 428.05158 197.4
[M+CH3COO]- 442.06723 210.2
[M+Na-2H]- 404.02805 191.2
[M]+ 383.05283 182.6
[M]- 383.05393 182.6
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.