CID 2729466

308101-49-7

Structural Information

Molecular Formula
C25H22ClN3O3
SMILES
CN(C)C1=CC=C(C=C1)C2C3C(C(=O)N(C3=O)C4=CC=CC=C4Cl)ON2C5=CC=CC=C5
InChI
InChI=1S/C25H22ClN3O3/c1-27(2)17-14-12-16(13-15-17)22-21-23(32-29(22)18-8-4-3-5-9-18)25(31)28(24(21)30)20-11-7-6-10-19(20)26/h3-15,21-23H,1-2H3
InChIKey
PHMDQFHXSRWGJF-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

447.13498 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.14226 210.1
[M+Na]+ 470.12420 218.8
[M-H]- 446.12770 223.8
[M+NH4]+ 465.16880 220.5
[M+K]+ 486.09814 213.3
[M+H-H2O]+ 430.13224 200.0
[M+HCOO]- 492.13318 224.2
[M+CH3COO]- 506.14883 219.7
[M+Na-2H]- 468.10965 205.5
[M]+ 447.13443 214.0
[M]- 447.13553 214.0
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

patents stripe