CID 45089110

1000386-67-3

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

COC(=O)C1(CC=CC1)N

InChI

InChI=1S/C7H11NO2/c1-10-6(9)7(8)4-2-3-5-7/h2-3H,4-5,8H2,1H3

InChIKey

SQZXVUHHCHEKDH-UHFFFAOYSA-N

Compound name

methyl 1-aminocyclopent-3-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 141.07898 Da
Monoisotopic Mass: 0.2
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]+	142.086256	128.6
[M+Na]+	164.068198	135.8
[M-H]-	140.071704	131.9
[M+NH4]+	159.112803	153.2
[M+K]+	180.042138	135.4
[M+H-H2O]+	124.076240	124.1
[M+HCOO]-	186.077181	153.1
[M+CH3COO]-	200.092831	172.7
[M+Na-2H]-	162.053646	133.8
[M]+	141.07843142	127.0
[M]-	141.07952858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe