CID 42619

Pyrazolynate

Structural Information

Molecular Formula
C19H16Cl2N2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3
InChIKey
ASRAWSBMDXVNLX-UHFFFAOYSA-N
Compound name
[4-(2,4-dichlorobenzoyl)-2,5-dimethylpyrazol-3-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21044
Patents

438.02078 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.02806 200.8
[M+Na]+ 461.01000 216.3
[M+NH4]+ 456.05460 206.9
[M+K]+ 476.98394 209.0
[M-H]- 437.01350 203.9
[M+Na-2H]- 458.99545 207.6
[M]+ 438.02023 205.0
[M]- 438.02133 205.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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