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]+ 369.119336 184.7
[M+Na]+ 391.101278 191.3
[M-H]- 367.104784 190.1
[M+NH4]+ 386.145883 197.2
[M+K]+ 407.075218 183.1
[M+H-H2O]+ 351.109320 180.7
[M+HCOO]- 413.110261 201.1
[M+CH3COO]- 427.125911 211.7
[M+Na-2H]- 389.086726 185.8
[M]+ 368.11151142 183.5
[M]- 368.11260858 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.