CID 118820

Dtxsid90885621

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 205.2
[M+Na]+ 498.99264 215.3
[M-H]- 474.99614 212.0
[M+NH4]+ 494.03724 214.1
[M+K]+ 514.96658 207.8
[M+H-H2O]+ 459.00068 199.6
[M+HCOO]- 521.00162 204.1
[M+CH3COO]- 535.01727 222.5
[M+Na-2H]- 496.97809 204.2
[M]+ 476.00287 212.8
[M]- 476.00397 212.8
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