CID 3073985

154186-97-7

Structural Information

Molecular Formula
C24H22ClN3O4
SMILES
CC1(C(C(C2=C(O1)C=CC(=C2)C#N)OC3=NN(C(=O)C4C3C4)CC5=CC=CC=C5Cl)O)C
InChI
InChI=1S/C24H22ClN3O4/c1-24(2)21(29)20(17-9-13(11-26)7-8-19(17)32-24)31-22-15-10-16(15)23(30)28(27-22)12-14-5-3-4-6-18(14)25/h3-9,15-16,20-21,29H,10,12H2,1-2H3
InChIKey
VNVWLHMLILRAGW-UHFFFAOYSA-N
Compound name
4-[[4-[(2-chlorophenyl)methyl]-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]oxy]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.12988 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.13716 205.0
[M+Na]+ 474.11910 223.0
[M-H]- 450.12260 212.5
[M+NH4]+ 469.16370 210.9
[M+K]+ 490.09304 210.8
[M+H-H2O]+ 434.12714 192.4
[M+HCOO]- 496.12808 211.6
[M+CH3COO]- 510.14373 213.2
[M+Na-2H]- 472.10455 207.1
[M]+ 451.12933 207.7
[M]- 451.13043 207.7
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.