CID 117978

27441-70-9

Structural Information

Molecular Formula
C17H17ClN2O5S2
SMILES
C1CN(N=C1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)CCS(=O)(=O)O
InChI
InChI=1S/C17H17ClN2O5S2/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)26(21,22)11-12-27(23,24)25/h1-8H,9-12H2,(H,23,24,25)
InChIKey
OIROPDNJRVTHOO-UHFFFAOYSA-N
Compound name
2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

74
Patents

428.02673 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.03401 196.4
[M+Na]+ 451.01595 208.1
[M+NH4]+ 446.06055 201.6
[M+K]+ 466.98989 200.9
[M-H]- 427.01945 197.8
[M+Na-2H]- 449.00140 202.3
[M]+ 428.02618 199.6
[M]- 428.02728 199.6
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