CID 17608663

928708-25-2

Structural Information

Molecular Formula

C₁₅H₁₅NO₃

SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)CC(=O)O)C)C=O

InChI

InChI=1S/C15H15NO3/c1-10-7-13(9-17)11(2)16(10)14-5-3-12(4-6-14)8-15(18)19/h3-7,9H,8H2,1-2H3,(H,18,19)

InChIKey

YQTMWRNKKFTTOK-UHFFFAOYSA-N

Compound name

2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 257.1052 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	258.112476	157.0
[M+Na]+	280.094418	166.4
[M-H]-	256.097924	162.1
[M+NH4]+	275.139023	174.1
[M+K]+	296.068358	162.5
[M+H-H2O]+	240.102460	150.1
[M+HCOO]-	302.103401	179.0
[M+CH3COO]-	316.119051	195.0
[M+Na-2H]-	278.079866	157.7
[M]+	257.10465142	159.7
[M]-	257.10574858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe