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]+ 395.16353 193.7
[M+Na]+ 417.14547 196.5
[M-H]- 393.14897 197.3
[M+NH4]+ 412.19007 204.8
[M+K]+ 433.11941 193.7
[M+H-H2O]+ 377.15351 185.4
[M+HCOO]- 439.15445 209.5
[M+CH3COO]- 453.17010 225.7
[M+Na-2H]- 415.13092 191.7
[M]+ 394.15570 199.6
[M]- 394.15680 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.