CID 56253

91481-26-4

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CC1=C(C(=C(N1)C2=CC(=C(C=C2)O)OC)N)C(=O)C
InChI
InChI=1S/C14H16N2O3/c1-7-12(8(2)17)13(15)14(16-7)9-4-5-10(18)11(6-9)19-3/h4-6,16,18H,15H2,1-3H3
InChIKey
YBZZPSNRONVWFG-UHFFFAOYSA-N
Compound name
1-[4-amino-5-(4-hydroxy-3-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1161 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12338 159.0
[M+Na]+ 283.10532 168.1
[M-H]- 259.10882 162.7
[M+NH4]+ 278.14992 175.1
[M+K]+ 299.07926 163.9
[M+H-H2O]+ 243.11336 152.3
[M+HCOO]- 305.11430 180.0
[M+CH3COO]- 319.12995 196.4
[M+Na-2H]- 281.09077 158.4
[M]+ 260.11555 159.0
[M]- 260.11665 159.0
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.