CID 4301998

126809-49-2

Structural Information

Molecular Formula

C₁₅H₂₁NO₃

SMILES

C1CCC(CC1)NC(=O)C2C3CC(C2C(=O)O)C=C3

InChI

InChI=1S/C15H21NO3/c17-14(16-11-4-2-1-3-5-11)12-9-6-7-10(8-9)13(12)15(18)19/h6-7,9-13H,1-5,8H2,(H,16,17)(H,18,19)

InChIKey

GZFZHAGZCXCMND-UHFFFAOYSA-N

Compound name

3-(cyclohexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 263.15213 Da
Monoisotopic Mass: 1.9
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]+	264.159406	162.5
[M+Na]+	286.141348	165.3
[M-H]-	262.144854	166.2
[M+NH4]+	281.185953	182.7
[M+K]+	302.115288	162.4
[M+H-H2O]+	246.149390	157.3
[M+HCOO]-	308.150331	178.8
[M+CH3COO]-	322.165981	196.1
[M+Na-2H]-	284.126796	160.7
[M]+	263.15158142	156.9
[M]-	263.15267858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe