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]+ 256.133206 158.7
[M+Na]+ 278.115148 168.0
[M-H]- 254.118654 163.7
[M+NH4]+ 273.159753 176.2
[M+K]+ 294.089088 163.2
[M+H-H2O]+ 238.123190 151.9
[M+HCOO]- 300.124131 180.3
[M+CH3COO]- 314.139781 195.2
[M+Na-2H]- 276.100596 158.8
[M]+ 255.12538142 160.4
[M]- 255.12647858 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.