CID 5388765

Nsc638470

Structural Information

Molecular Formula
C16H19NO2
SMILES
CC1=C(N(C(=C1C#C)C)C)/C=C/C(=C\C(=O)OC)/C
InChI
InChI=1S/C16H19NO2/c1-7-14-12(3)15(17(5)13(14)4)9-8-11(2)10-16(18)19-6/h1,8-10H,2-6H3/b9-8+,11-10-
InChIKey
YGVJESTZPPQQAN-OCBXPSTGSA-N
Compound name
methyl (2Z,4E)-5-(4-ethynyl-1,3,5-trimethylpyrrol-2-yl)-3-methylpenta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.14157 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.148846 159.3
[M+Na]+ 280.130788 170.1
[M-H]- 256.134294 160.5
[M+NH4]+ 275.175393 175.5
[M+K]+ 296.104728 165.3
[M+H-H2O]+ 240.138830 147.1
[M+HCOO]- 302.139771 174.6
[M+CH3COO]- 316.155421 205.5
[M+Na-2H]- 278.116236 156.3
[M]+ 257.14102142 157.3
[M]- 257.14211858 157.3
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.