CID 6410681

1,1'-(1,4-phthalazinediyldiimino)bis(3-chloro-4-(4-fluorophenyl)-2-azetidinone)

Structural Information

Molecular Formula
C26H18Cl2F2N6O2
SMILES
C1=CC=C2C(=C1)C(=NN=C2NN3C(C(C3=O)Cl)C4=CC=C(C=C4)F)NN5C(C(C5=O)Cl)C6=CC=C(C=C6)F
InChI
InChI=1S/C26H18Cl2F2N6O2/c27-19-21(13-5-9-15(29)10-6-13)35(25(19)37)33-23-17-3-1-2-4-18(17)24(32-31-23)34-36-22(20(28)26(36)38)14-7-11-16(30)12-8-14/h1-12,19-22H,(H,31,33)(H,32,34)
InChIKey
BPJGHIJKPVXTBR-UHFFFAOYSA-N
Compound name
3-chloro-1-[[4-[[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]amino]phthalazin-1-yl]amino]-4-(4-fluorophenyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.0836 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.09088 217.5
[M+Na]+ 577.07282 225.7
[M-H]- 553.07632 222.8
[M+NH4]+ 572.11742 207.5
[M+K]+ 593.04676 222.7
[M+H-H2O]+ 537.08086 192.0
[M+HCOO]- 599.08180 220.2
[M+CH3COO]- 613.09745 221.4
[M+Na-2H]- 575.05827 215.1
[M]+ 554.08305 233.6
[M]- 554.08415 233.6
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.