CID 6062022

Nsc642612

Structural Information

Molecular Formula
C19H26N2O5S
SMILES
CCCCOC(=O)/C(=N\NS(=O)(=O)C1=CC=C(C=C1)C)/CC(=O)C=C(C)C
InChI
InChI=1S/C19H26N2O5S/c1-5-6-11-26-19(23)18(13-16(22)12-14(2)3)20-21-27(24,25)17-9-7-15(4)8-10-17/h7-10,12,21H,5-6,11,13H2,1-4H3/b20-18-
InChIKey
QINKFUVUPMMWJM-ZZEZOPTASA-N
Compound name
butyl (2Z)-6-methyl-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxohept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.15625 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.163526 193.7
[M+Na]+ 417.145468 196.5
[M-H]- 393.148974 197.3
[M+NH4]+ 412.190073 204.8
[M+K]+ 433.119408 193.7
[M+H-H2O]+ 377.153510 185.4
[M+HCOO]- 439.154451 209.5
[M+CH3COO]- 453.170101 225.7
[M+Na-2H]- 415.130916 191.7
[M]+ 394.15570142 199.6
[M]- 394.15679858 199.6
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.