CID 35935

Pirprofen

Structural Information

Molecular Formula

C₁₃H₁₄ClNO₂

SMILES

CC(C1=CC(=C(C=C1)N2CC=CC2)Cl)C(=O)O

InChI

InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)

InChIKey

PIDSZXPFGCURGN-UHFFFAOYSA-N

Compound name

2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 144
References: 23836
Patents: 251.0713 Da
Monoisotopic Mass: 2.9
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]+	252.078576	155.1
[M+Na]+	274.060518	162.9
[M-H]-	250.064024	159.3
[M+NH4]+	269.105123	172.8
[M+K]+	290.034458	158.2
[M+H-H2O]+	234.068560	148.8
[M+HCOO]-	296.069501	170.4
[M+CH3COO]-	310.085151	190.3
[M+Na-2H]-	272.045966	155.5
[M]+	251.07075142	155.6
[M]-	251.07184858	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe