CID 5282662

2-isopropyl trans-crotonic acid

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

C/C=C(\C(C)C)/C(=O)O

InChI

InChI=1S/C7H12O2/c1-4-6(5(2)3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+

InChIKey

KPEWEFZCRAOPHV-GQCTYLIASA-N

Compound name

(E)-2-propan-2-ylbut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 128.08372 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]+	129.09100	127.7
[M+Na]+	151.07294	134.2
[M-H]-	127.07644	126.8
[M+NH4]+	146.11754	149.2
[M+K]+	167.04688	133.9
[M+H-H2O]+	111.08098	123.7
[M+HCOO]-	173.08192	147.7
[M+CH3COO]-	187.09757	171.5
[M+Na-2H]-	149.05839	130.1
[M]+	128.08317	127.0
[M]-	128.08427	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe