CID 24212897

853334-17-5

Structural Information

Molecular Formula
C22H21N3O7
SMILES
CC(C)OC(=O)C1=C2C=CC=NN2C(=C1C(=O)OC(C)C)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H21N3O7/c1-12(2)31-21(27)17-16-6-5-11-23-24(16)19(18(17)22(28)32-13(3)4)20(26)14-7-9-15(10-8-14)25(29)30/h5-13H,1-4H3
InChIKey
ZKZKZILWDJUZRJ-UHFFFAOYSA-N
Compound name
dipropan-2-yl 7-(4-nitrobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.13794 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14522 199.6
[M+Na]+ 462.12716 204.2
[M-H]- 438.13066 205.3
[M+NH4]+ 457.17176 207.2
[M+K]+ 478.10110 198.8
[M+H-H2O]+ 422.13520 194.8
[M+HCOO]- 484.13614 217.7
[M+CH3COO]- 498.15179 224.7
[M+Na-2H]- 460.11261 199.8
[M]+ 439.13739 204.6
[M]- 439.13849 204.6
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.