CID 473216

3-chloro-1-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-4-(4-nitrophenyl)azetidin-2-one

Structural Information

Molecular Formula
C19H19ClN2O4
SMILES
CC1=CC(=C(C=C1N2C(C(C2=O)Cl)C3=CC=C(C=C3)[N+](=O)[O-])C(C)C)O
InChI
InChI=1S/C19H19ClN2O4/c1-10(2)14-9-15(11(3)8-16(14)23)21-18(17(20)19(21)24)12-4-6-13(7-5-12)22(25)26/h4-10,17-18,23H,1-3H3
InChIKey
YDIGIHBFWGUPPI-UHFFFAOYSA-N
Compound name
3-chloro-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-4-(4-nitrophenyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.10333 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11061 182.9
[M+Na]+ 397.09255 189.2
[M-H]- 373.09605 189.7
[M+NH4]+ 392.13715 187.0
[M+K]+ 413.06649 183.3
[M+H-H2O]+ 357.10059 173.4
[M+HCOO]- 419.10153 196.6
[M+CH3COO]- 433.11718 215.2
[M+Na-2H]- 395.07800 182.3
[M]+ 374.10278 192.8
[M]- 374.10388 192.8
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.