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]+ 270.112476 161.2
[M+Na]+ 292.094418 169.3
[M-H]- 268.097924 165.9
[M+NH4]+ 287.139023 177.4
[M+K]+ 308.068358 165.1
[M+H-H2O]+ 252.102460 154.1
[M+HCOO]- 314.103401 182.1
[M+CH3COO]- 328.119051 196.2
[M+Na-2H]- 290.079866 160.8
[M]+ 269.10465142 162.5
[M]- 269.10574858 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.