CID 5280649

Crotonobetaine

Structural Information

Molecular Formula

C₇H₁₄NO₂

SMILES

C[N+](C)(C)C/C=C/C(=O)O

InChI

InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+

InChIKey

GUYHPGUANSLONG-SNAWJCMRSA-O

Compound name

[(E)-3-carboxyprop-2-enyl]-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 25
References: 632
Patents: 144.10245 Da
Monoisotopic Mass: 0.1
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]+	145.10973	127.7
[M+Na]+	167.09167	134.6
[M-H]-	143.09517	128.6
[M+NH4]+	162.13627	149.1
[M+K]+	183.06561	129.0
[M+H-H2O]+	127.09971	126.6
[M+HCOO]-	189.10065	150.2
[M+CH3COO]-	203.11630	170.3
[M+Na-2H]-	165.07712	136.6
[M]+	144.10190	127.1
[M]-	144.10300	127.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe