CID 6444598

3,5-pyrazolidinedione, 4-(3-chloro-2-butenyl)-1,2-diphenyl-

Structural Information

Molecular Formula
C19H17ClN2O2
SMILES
C/C(=C/CC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)/Cl
InChI
InChI=1S/C19H17ClN2O2/c1-14(20)12-13-17-18(23)21(15-8-4-2-5-9-15)22(19(17)24)16-10-6-3-7-11-16/h2-12,17H,13H2,1H3/b14-12-
InChIKey
UQDJZHBCEVUVNR-OWBHPGMISA-N
Compound name
4-[(Z)-3-chlorobut-2-enyl]-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.09787 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.105146 180.4
[M+Na]+ 363.087088 188.9
[M-H]- 339.090594 187.4
[M+NH4]+ 358.131693 193.6
[M+K]+ 379.061028 181.6
[M+H-H2O]+ 323.095130 171.0
[M+HCOO]- 385.096071 194.9
[M+CH3COO]- 399.111721 208.9
[M+Na-2H]- 361.072536 178.8
[M]+ 340.09732142 181.2
[M]- 340.09841858 181.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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