CID 5871000

4-(2-palmitoylcarbohydrazonoyl)phenyl 2-thiophenecarboxylate

Structural Information

Molecular Formula
C28H40N2O3S
SMILES
CCCCCCCCCCCCCCCC(=O)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CS2
InChI
InChI=1S/C28H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(31)30-29-23-24-18-20-25(21-19-24)33-28(32)26-16-15-22-34-26/h15-16,18-23H,2-14,17H2,1H3,(H,30,31)/b29-23+
InChIKey
WKZIHSMXMNVJBT-BYNJWEBRSA-N
Compound name
[4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.27597 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.28325 226.2
[M+Na]+ 507.26519 226.4
[M-H]- 483.26869 231.6
[M+NH4]+ 502.30979 235.6
[M+K]+ 523.23913 220.3
[M+H-H2O]+ 467.27323 215.7
[M+HCOO]- 529.27417 244.1
[M+CH3COO]- 543.28982 243.5
[M+Na-2H]- 505.25064 220.8
[M]+ 484.27542 234.5
[M]- 484.27652 234.5
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.