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

22579
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 197.1
[M+Na]+ 461.01000 209.1
[M-H]- 437.01350 205.8
[M+NH4]+ 456.05460 208.2
[M+K]+ 476.98394 202.5
[M+H-H2O]+ 421.01804 189.9
[M+HCOO]- 483.01898 203.3
[M+CH3COO]- 497.03463 223.5
[M+Na-2H]- 458.99545 194.6
[M]+ 438.02023 207.4
[M]- 438.02133 207.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe