CID 162855

Einecs 261-226-5

Structural Information

Molecular Formula
C19H21ClN2O5S2
SMILES
CC(C)(CS(=O)(=O)C1=CC=C(C=C1)N2CCC(=N2)C3=CC=C(C=C3)Cl)S(=O)(=O)O
InChI
InChI=1S/C19H21ClN2O5S2/c1-19(2,29(25,26)27)13-28(23,24)17-9-7-16(8-10-17)22-12-11-18(21-22)14-3-5-15(20)6-4-14/h3-10H,11-13H2,1-2H3,(H,25,26,27)
InChIKey
UOATYFBVXLLHPH-UHFFFAOYSA-N
Compound name
1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

456.05804 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.06532 205.7
[M+Na]+ 479.04726 214.1
[M-H]- 455.05076 212.1
[M+NH4]+ 474.09186 214.3
[M+K]+ 495.02120 207.4
[M+H-H2O]+ 439.05530 199.3
[M+HCOO]- 501.05624 207.7
[M+CH3COO]- 515.07189 219.5
[M+Na-2H]- 477.03271 207.5
[M]+ 456.05749 211.3
[M]- 456.05859 211.3
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.