CID 15374885

107144-30-9

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃

SMILES

CC1(CN(NC1=O)C2=CC=C(C=C2)C(=O)O)C

InChI

InChI=1S/C12H14N2O3/c1-12(2)7-14(13-11(12)17)9-5-3-8(4-6-9)10(15)16/h3-6H,7H2,1-2H3,(H,13,17)(H,15,16)

InChIKey

RZSMYBKVQYILRO-UHFFFAOYSA-N

Compound name

4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 247
Patents: 234.10045 Da
Monoisotopic Mass: 1.7
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]+	235.107726	151.1
[M+Na]+	257.089668	159.4
[M-H]-	233.093174	153.1
[M+NH4]+	252.134273	168.7
[M+K]+	273.063608	155.9
[M+H-H2O]+	217.097710	144.7
[M+HCOO]-	279.098651	168.5
[M+CH3COO]-	293.114301	185.4
[M+Na-2H]-	255.075116	152.9
[M]+	234.09990142	148.6
[M]-	234.10099858	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe