CID 118820

35441-13-5

Structural Information

Molecular Formula
C18H18Cl2N2O5S2
SMILES
CC1=CC(=C(C=C1C2=NN(CC2)C3=CC=C(C=C3)S(=O)(=O)CCS(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C18H18Cl2N2O5S2/c1-12-10-16(19)17(20)11-15(12)18-6-7-22(21-18)13-2-4-14(5-3-13)28(23,24)8-9-29(25,26)27/h2-5,10-11H,6-9H2,1H3,(H,25,26,27)
InChIKey
DAWYDGTXTLYTEV-UHFFFAOYSA-N
Compound name
2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

58
Patents

476.00342 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.01070 210.3
[M+Na]+ 498.99264 222.7
[M+NH4]+ 494.03724 215.2
[M+K]+ 514.96658 214.7
[M-H]- 474.99614 211.5
[M+Na-2H]- 496.97809 215.0
[M]+ 476.00287 213.8
[M]- 476.00397 213.8
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

patents stripe