CID 113153

63217-34-5

Structural Information

Molecular Formula
C27H44N2O4S
SMILES
CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2=C(C=C(C=C2)S(=O)(=O)O)C
InChI
InChI=1S/C27H44N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-22-27(30)29(28-24)26-20-19-25(21-23(26)2)34(31,32)33/h19-21H,3-18,22H2,1-2H3,(H,31,32,33)
InChIKey
IJPINFRYORWJOE-UHFFFAOYSA-N
Compound name
4-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-3-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.3022 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.30948 225.3
[M+Na]+ 515.29142 228.8
[M-H]- 491.29492 226.4
[M+NH4]+ 510.33602 231.9
[M+K]+ 531.26536 221.6
[M+H-H2O]+ 475.29946 216.0
[M+HCOO]- 537.30040 235.2
[M+CH3COO]- 551.31605 237.9
[M+Na-2H]- 513.27687 218.9
[M]+ 492.30165 234.2
[M]- 492.30275 234.2
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.