CID 26239

Benzoic acid, 5-amino-2-(heptyloxy)-

Structural Information

Molecular Formula
C14H21NO3
SMILES
CCCCCCCOC1=C(C=C(C=C1)N)C(=O)O
InChI
InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-18-13-8-7-11(15)10-12(13)14(16)17/h7-8,10H,2-6,9,15H2,1H3,(H,16,17)
InChIKey
JWTCQQIBIXZJMM-UHFFFAOYSA-N
Compound name
5-amino-2-heptoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.15215 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15943 159.8
[M+Na]+ 274.14137 165.5
[M-H]- 250.14487 161.2
[M+NH4]+ 269.18597 175.9
[M+K]+ 290.11531 162.6
[M+H-H2O]+ 234.14941 153.1
[M+HCOO]- 296.15035 181.4
[M+CH3COO]- 310.16600 196.6
[M+Na-2H]- 272.12682 161.4
[M]+ 251.15160 161.6
[M]- 251.15270 161.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.