CID 200977

Belophor

Structural Information

Molecular Formula
C15H13ClN2O3S
SMILES
C1CN(N=C1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C15H13ClN2O3S/c16-12-3-1-11(2-4-12)15-9-10-18(17-15)13-5-7-14(8-6-13)22(19,20)21/h1-8H,9-10H2,(H,19,20,21)
InChIKey
XWBCFSPHSFEACS-UHFFFAOYSA-N
Compound name
4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

387
Patents

336.03354 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04082 174.5
[M+Na]+ 359.02276 184.9
[M-H]- 335.02626 181.5
[M+NH4]+ 354.06736 188.0
[M+K]+ 374.99670 178.3
[M+H-H2O]+ 319.03080 167.1
[M+HCOO]- 381.03174 185.0
[M+CH3COO]- 395.04739 185.6
[M+Na-2H]- 357.00821 175.8
[M]+ 336.03299 177.8
[M]- 336.03409 177.8
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