CID 3071229

87540-54-3

Structural Information

Molecular Formula
C19H17BrN4O3
SMILES
CCOC1=NN2C(=NN=C2C3=CC(=C(C(=C3)Br)OC)OC)C4=CC=CC=C41
InChI
InChI=1S/C19H17BrN4O3/c1-4-27-19-13-8-6-5-7-12(13)18-22-21-17(24(18)23-19)11-9-14(20)16(26-3)15(10-11)25-2/h5-10H,4H2,1-3H3
InChIKey
LLTAQZBPJXNNKT-UHFFFAOYSA-N
Compound name
3-(3-bromo-4,5-dimethoxyphenyl)-6-ethoxy-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.0484 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.05568 192.2
[M+Na]+ 451.03762 206.7
[M-H]- 427.04112 199.4
[M+NH4]+ 446.08222 205.0
[M+K]+ 467.01156 194.7
[M+H-H2O]+ 411.04566 188.7
[M+HCOO]- 473.04660 209.1
[M+CH3COO]- 487.06225 204.4
[M+Na-2H]- 449.02307 197.7
[M]+ 428.04785 218.6
[M]- 428.04895 218.6
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.