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

26
Patents

193.11028 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.117556 143.1
[M+Na]+ 216.099498 150.3
[M-H]- 192.103004 145.2
[M+NH4]+ 211.144103 161.8
[M+K]+ 232.073438 147.5
[M+H-H2O]+ 176.107540 137.3
[M+HCOO]- 238.108481 165.6
[M+CH3COO]- 252.124131 185.3
[M+Na-2H]- 214.084946 146.3
[M]+ 193.10973142 142.4
[M]- 193.11082858 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