CID 9659294

477733-36-1

Structural Information

Molecular Formula
C29H21ClFN5O3S
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)/C=N/NC(=O)C4=CC=CC=C4NS(=O)(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C29H21ClFN5O3S/c30-22-12-16-25(17-13-22)40(38,39)35-27-9-5-4-8-26(27)29(37)33-32-18-21-19-36(24-6-2-1-3-7-24)34-28(21)20-10-14-23(31)15-11-20/h1-19,35H,(H,33,37)/b32-18+
InChIKey
QVPWATJVHWBSMA-KCSSXMTESA-N
Compound name
2-[(4-chlorophenyl)sulfonylamino]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.10376 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.11104 234.3
[M+Na]+ 596.09298 241.7
[M-H]- 572.09648 247.7
[M+NH4]+ 591.13758 237.3
[M+K]+ 612.06692 232.7
[M+H-H2O]+ 556.10102 221.3
[M+HCOO]- 618.10196 247.9
[M+CH3COO]- 632.11761 240.9
[M+Na-2H]- 594.07843 235.8
[M]+ 573.10321 238.2
[M]- 573.10431 238.2
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

No patent data available for this compound.