CID 801500

409353-61-3

Structural Information

Molecular Formula

C₁₅H₁₅NO₃

SMILES

CC1=CC(=C(N1C2=CC=CC(=C2C)C(=O)O)C)C=O

InChI

InChI=1S/C15H15NO3/c1-9-7-12(8-17)11(3)16(9)14-6-4-5-13(10(14)2)15(18)19/h4-8H,1-3H3,(H,18,19)

InChIKey

LQCHZVZBSQAVDA-UHFFFAOYSA-N

Compound name

3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 6
Patents: 257.1052 Da
Monoisotopic Mass: 2.5
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	156.2
[M+Na]+	280.094418	166.6
[M-H]-	256.097924	161.7
[M+NH4]+	275.139023	173.7
[M+K]+	296.068358	162.7
[M+H-H2O]+	240.102460	149.7
[M+HCOO]-	302.103401	178.3
[M+CH3COO]-	316.119051	196.3
[M+Na-2H]-	278.079866	156.3
[M]+	257.10465142	159.4
[M]-	257.10574858	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe