CID 370533

Nsc643760

Structural Information

Molecular Formula
C27H42N2OS2
SMILES
CCCCCCCCSC(=C1C(=NN(C1=O)C2=CC=CC=C2)C)SCCCCCCCC
InChI
InChI=1S/C27H42N2OS2/c1-4-6-8-10-12-17-21-31-27(32-22-18-13-11-9-7-5-2)25-23(3)28-29(26(25)30)24-19-15-14-16-20-24/h14-16,19-20H,4-13,17-18,21-22H2,1-3H3
InChIKey
QMEMKRAMGPZZCT-UHFFFAOYSA-N
Compound name
4-[bis(octylsulfanyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.27386 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.28114 216.9
[M+Na]+ 497.26308 220.5
[M-H]- 473.26658 218.7
[M+NH4]+ 492.30768 225.5
[M+K]+ 513.23702 211.6
[M+H-H2O]+ 457.27112 207.6
[M+HCOO]- 519.27206 223.1
[M+CH3COO]- 533.28771 236.9
[M+Na-2H]- 495.24853 207.7
[M]+ 474.27331 224.6
[M]- 474.27441 224.6
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

No patent data available for this compound.