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

85
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 197.0
[M+Na]+ 451.01595 206.3
[M-H]- 427.01945 203.5
[M+NH4]+ 446.06055 206.7
[M+K]+ 466.98989 199.1
[M+H-H2O]+ 411.02399 190.5
[M+HCOO]- 473.02493 201.1
[M+CH3COO]- 487.04058 213.4
[M+Na-2H]- 449.00140 198.0
[M]+ 428.02618 202.5
[M]- 428.02728 202.5
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