CID 44473182

Tolpyralate

Structural Information

Molecular Formula
C21H28N2O9S
SMILES
CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)OC(C)OC(=O)OC
InChI
InChI=1S/C21H28N2O9S/c1-7-23-20(31-14(3)32-21(25)29-5)16(12-22-23)18(24)15-8-9-17(33(6,26)27)19(13(15)2)30-11-10-28-4/h8-9,12,14H,7,10-11H2,1-6H3
InChIKey
GHLCSCRDVVEUQD-UHFFFAOYSA-N
Compound name
1-[2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]pyrazol-3-yl]oxyethyl methyl carbonate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

4158
Patents

484.15155 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.15883 208.6
[M+Na]+ 507.14077 214.7
[M-H]- 483.14427 213.4
[M+NH4]+ 502.18537 215.7
[M+K]+ 523.11471 214.4
[M+H-H2O]+ 467.14881 200.6
[M+HCOO]- 529.14975 221.6
[M+CH3COO]- 543.16540 234.9
[M+Na-2H]- 505.12622 205.0
[M]+ 484.15100 223.5
[M]- 484.15210 223.5
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

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