CID 37848

Nsc 172984

Structural Information

Molecular Formula

C₁₅H₁₈O₂

SMILES

C1CC2CC1CC2CC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C15H18O2/c16-15(17)12-4-1-10(2-5-12)7-14-9-11-3-6-13(14)8-11/h1-2,4-5,11,13-14H,3,6-9H2,(H,16,17)

InChIKey

KQTIDJXHIFRUJD-UHFFFAOYSA-N

Compound name

4-(2-bicyclo[2.2.1]heptanylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 230.13068 Da
Monoisotopic Mass: 4.2
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]+	231.137956	154.8
[M+Na]+	253.119898	160.8
[M-H]-	229.123404	159.4
[M+NH4]+	248.164503	177.1
[M+K]+	269.093838	156.9
[M+H-H2O]+	213.127940	149.8
[M+HCOO]-	275.128881	173.8
[M+CH3COO]-	289.144531	188.8
[M+Na-2H]-	251.105346	155.1
[M]+	230.13013142	152.8
[M]-	230.13122858	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe