CID 154832500

2227763-79-1

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₂

SMILES

CC1=NC(=C(C=C1)[C@@H]2C[C@H]2C(=O)O)Cl

InChI

InChI=1S/C10H10ClNO2/c1-5-2-3-6(9(11)12-5)7-4-8(7)10(13)14/h2-3,7-8H,4H2,1H3,(H,13,14)/t7-,8+/m0/s1

InChIKey

BQOBTIYEGSCYCA-JGVFFNPUSA-N

Compound name

trans-(1R,2R)-2-(2-chloro-6-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.04001 Da
Monoisotopic Mass: 1.9
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]+	212.047286	141.0
[M+Na]+	234.029228	152.6
[M-H]-	210.032734	146.4
[M+NH4]+	229.073833	154.4
[M+K]+	250.003168	147.3
[M+H-H2O]+	194.037270	135.1
[M+HCOO]-	256.038211	158.2
[M+CH3COO]-	270.053861	187.3
[M+Na-2H]-	232.014676	145.0
[M]+	211.03946142	145.6
[M]-	211.04055858	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.