CID 675076

299922-51-3

Structural Information

Molecular Formula
C16H17NO2
SMILES
CC1=CC=C(C=C1)N2C(=CC(=C2C)/C=C/C(=O)O)C
InChI
InChI=1S/C16H17NO2/c1-11-4-7-15(8-5-11)17-12(2)10-14(13(17)3)6-9-16(18)19/h4-10H,1-3H3,(H,18,19)/b9-6+
InChIKey
HVOSWNCTGOTMRC-RMKNXTFCSA-N
Compound name
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.12593 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 158.7
[M+Na]+ 278.11515 168.0
[M-H]- 254.11865 163.7
[M+NH4]+ 273.15975 176.2
[M+K]+ 294.08909 163.2
[M+H-H2O]+ 238.12319 151.9
[M+HCOO]- 300.12413 180.3
[M+CH3COO]- 314.13978 195.2
[M+Na-2H]- 276.10060 158.8
[M]+ 255.12538 160.4
[M]- 255.12648 160.4
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.