CID 6410679

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

Structural Information

Molecular Formula
C22H16Cl2N6O2S2
SMILES
C1=CC=C2C(=C1)C(=NN=C2NN3C(C(C3=O)Cl)C4=CC=CS4)NN5C(C(C5=O)Cl)C6=CC=CS6
InChI
InChI=1S/C22H16Cl2N6O2S2/c23-15-17(13-7-3-9-33-13)29(21(15)31)27-19-11-5-1-2-6-12(11)20(26-25-19)28-30-18(16(24)22(30)32)14-8-4-10-34-14/h1-10,15-18H,(H,25,27)(H,26,28)
InChIKey
QSSNBHIZKFVIBP-UHFFFAOYSA-N
Compound name
3-chloro-1-[[4-[(3-chloro-2-oxo-4-thiophen-2-ylazetidin-1-yl)amino]phthalazin-1-yl]amino]-4-thiophen-2-ylazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.0153 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.02258 188.4
[M+Na]+ 553.00452 194.6
[M-H]- 529.00802 197.1
[M+NH4]+ 548.04912 183.5
[M+K]+ 568.97846 193.1
[M+H-H2O]+ 513.01256 169.4
[M+HCOO]- 575.01350 189.0
[M+CH3COO]- 589.02915 194.5
[M+Na-2H]- 550.98997 184.6
[M]+ 530.01475 209.4
[M]- 530.01585 209.4
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.