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]+ 258.14885 159.3
[M+Na]+ 280.13079 170.1
[M-H]- 256.13429 160.5
[M+NH4]+ 275.17539 175.5
[M+K]+ 296.10473 165.3
[M+H-H2O]+ 240.13883 147.1
[M+HCOO]- 302.13977 174.6
[M+CH3COO]- 316.15542 205.5
[M+Na-2H]- 278.11624 156.3
[M]+ 257.14102 157.3
[M]- 257.14212 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.