CID 167717834

90927-19-8

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

C#CCCCCCC(C(=O)O)C(=O)O

InChI

InChI=1S/C10H14O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h1,8H,3-7H2,(H,11,12)(H,13,14)

InChIKey

QNTYJXVBBNVWQY-UHFFFAOYSA-N

Compound name

2-hept-6-ynylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 198.0892 Da
Monoisotopic Mass: 2.1
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	144.8
[M+Na]+	221.07842	151.9
[M-H]-	197.08192	141.7
[M+NH4]+	216.12302	160.5
[M+K]+	237.05236	150.0
[M+H-H2O]+	181.08646	134.1
[M+HCOO]-	243.08740	157.8
[M+CH3COO]-	257.10305	189.2
[M+Na-2H]-	219.06387	144.8
[M]+	198.08865	140.3
[M]-	198.08975	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe