CID 135521389

Nsc660012

Structural Information

Molecular Formula
C19H22N2O4S
SMILES
CCCCOC(=O)/C(=C(/C=NC(=S)C1=CN=CC=C1)\C(=O)C=C(C)C)/O
InChI
InChI=1S/C19H22N2O4S/c1-4-5-9-25-19(24)17(23)15(16(22)10-13(2)3)12-21-18(26)14-7-6-8-20-11-14/h6-8,10-12,23H,4-5,9H2,1-3H3/b17-15+,21-12?
InChIKey
KXUZENOWHUGQGZ-KJGAIIMRSA-N
Compound name
butyl (2E)-2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.13004 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.13732 190.6
[M+Na]+ 397.11926 192.8
[M-H]- 373.12276 191.4
[M+NH4]+ 392.16386 200.7
[M+K]+ 413.09320 189.0
[M+H-H2O]+ 357.12730 182.3
[M+HCOO]- 419.12824 202.2
[M+CH3COO]- 433.14389 217.5
[M+Na-2H]- 395.10471 185.1
[M]+ 374.12949 193.5
[M]- 374.13059 193.5
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.