CID 90486675

6-ethyl-8-(3-nitrobenzoyl)-7a,8-dihydro-4ah-pyrrolo(3',4':3,4)pyrrolo(1,2-b)pyridazine-5,7(4bh,6h)-dione

Structural Information

Molecular Formula
C18H16N4O5
SMILES
CCN1C(=O)C2C3C=CC=NN3C(C2C1=O)C(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H16N4O5/c1-2-20-17(24)13-12-7-4-8-19-21(12)15(14(13)18(20)25)16(23)10-5-3-6-11(9-10)22(26)27/h3-9,12-15H,2H2,1H3
InChIKey
BZWTZGOVCSUDMR-UHFFFAOYSA-N
Compound name
4-ethyl-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.11206 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11934 184.7
[M+Na]+ 391.10128 191.3
[M-H]- 367.10478 190.1
[M+NH4]+ 386.14588 197.2
[M+K]+ 407.07522 183.1
[M+H-H2O]+ 351.10932 180.7
[M+HCOO]- 413.11026 201.1
[M+CH3COO]- 427.12591 211.7
[M+Na-2H]- 389.08673 185.8
[M]+ 368.11151 183.5
[M]- 368.11261 183.5
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.