CID 21895749

3-amino-4-butylbenzoic acid

Structural Information

Molecular Formula
C11H15NO2
SMILES
CCCCC1=C(C=C(C=C1)C(=O)O)N
InChI
InChI=1S/C11H15NO2/c1-2-3-4-8-5-6-9(11(13)14)7-10(8)12/h5-7H,2-4,12H2,1H3,(H,13,14)
InChIKey
IDKHBABPVAPPMX-UHFFFAOYSA-N
Compound name
3-amino-4-butylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

193.11028 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.11756 143.1
[M+Na]+ 216.09950 150.3
[M-H]- 192.10300 145.2
[M+NH4]+ 211.14410 161.8
[M+K]+ 232.07344 147.5
[M+H-H2O]+ 176.10754 137.3
[M+HCOO]- 238.10848 165.6
[M+CH3COO]- 252.12413 185.3
[M+Na-2H]- 214.08495 146.3
[M]+ 193.10973 142.4
[M]- 193.11083 142.4
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

patents stripe