CID 168010025

9025-38-1

Structural Information

Molecular Formula
C27H24Cl2N6O2S
SMILES
CN(CCC#N)C(=N)C(=NS(=O)(=O)C1=CC=C(C=C1)Cl)N2CC(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C27H24Cl2N6O2S/c1-34(17-5-16-30)26(31)27(33-38(36,37)23-14-12-22(29)13-15-23)35-18-24(19-6-3-2-4-7-19)25(32-35)20-8-10-21(28)11-9-20/h2-4,6-15,24,31H,5,17-18H2,1H3
InChIKey
XYPIAYUDRKWEQO-UHFFFAOYSA-N
Compound name
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N-(2-cyanoethyl)-N-methylethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.10583 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.11311 247.2
[M+Na]+ 589.09505 255.0
[M-H]- 565.09855 255.7
[M+NH4]+ 584.13965 251.0
[M+K]+ 605.06899 245.9
[M+H-H2O]+ 549.10309 229.9
[M+HCOO]- 611.10403 251.1
[M+CH3COO]- 625.11968 258.9
[M+Na-2H]- 587.08050 243.1
[M]+ 566.10528 246.2
[M]- 566.10638 246.2
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.