CID 5370021

Chrysanthemumdicarboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

C/C(=C\C1C(C1(C)C)C(=O)O)/C(=O)O

InChI

InChI=1S/C10H14O4/c1-5(8(11)12)4-6-7(9(13)14)10(6,2)3/h4,6-7H,1-3H3,(H,11,12)(H,13,14)/b5-4+

InChIKey

XXTFGUFRXPWYDA-SNAWJCMRSA-N

Compound name

3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 25
References: 29
Patents: 198.0892 Da
Monoisotopic Mass: 1.2
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]+	199.09648	139.8
[M+Na]+	221.07842	149.2
[M-H]-	197.08192	142.4
[M+NH4]+	216.12302	155.3
[M+K]+	237.05236	146.6
[M+H-H2O]+	181.08646	136.6
[M+HCOO]-	243.08740	157.9
[M+CH3COO]-	257.10305	185.1
[M+Na-2H]-	219.06387	141.2
[M]+	198.08865	143.3
[M]-	198.08975	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe