CID 135632148

498568-39-1

Structural Information

Molecular Formula
C16H11BrN6O
SMILES
C1=CC=C2C(=C1)C(=NN3C2=NN=C3)N/N=C/C4=C(C=CC(=C4)Br)O
InChI
InChI=1S/C16H11BrN6O/c17-11-5-6-14(24)10(7-11)8-18-20-15-12-3-1-2-4-13(12)16-21-19-9-23(16)22-15/h1-9,24H,(H,20,22)/b18-8+
InChIKey
HNIDENAKUXLHHR-QGMBQPNBSA-N
Compound name
4-bromo-2-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.01776 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.02504 174.6
[M+Na]+ 405.00698 187.9
[M-H]- 381.01048 181.6
[M+NH4]+ 400.05158 188.3
[M+K]+ 420.98092 174.2
[M+H-H2O]+ 365.01502 170.8
[M+HCOO]- 427.01596 194.6
[M+CH3COO]- 441.03161 187.1
[M+Na-2H]- 402.99243 184.9
[M]+ 382.01721 195.3
[M]- 382.01831 195.3
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.