CID 5278575

(2e)-3-{1-methyl-4-[(4-methylphenyl)carbonyl]-1h-pyrrol-2-yl}prop-2-enoic acid

Structural Information

Molecular Formula
C16H15NO3
SMILES
CC1=CC=C(C=C1)C(=O)C2=CN(C(=C2)/C=C/C(=O)O)C
InChI
InChI=1S/C16H15NO3/c1-11-3-5-12(6-4-11)16(20)13-9-14(17(2)10-13)7-8-15(18)19/h3-10H,1-2H3,(H,18,19)/b8-7+
InChIKey
XLEKJHUTDJCLHP-BQYQJAHWSA-N
Compound name
(E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.1052 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11248 161.2
[M+Na]+ 292.09442 169.3
[M-H]- 268.09792 165.9
[M+NH4]+ 287.13902 177.4
[M+K]+ 308.06836 165.1
[M+H-H2O]+ 252.10246 154.1
[M+HCOO]- 314.10340 182.1
[M+CH3COO]- 328.11905 196.2
[M+Na-2H]- 290.07987 160.8
[M]+ 269.10465 162.5
[M]- 269.10575 162.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.