CID 22745122

5-amino-2-ethylbenzoic acid

Structural Information

Molecular Formula
C9H11NO2
SMILES
CCC1=C(C=C(C=C1)N)C(=O)O
InChI
InChI=1S/C9H11NO2/c1-2-6-3-4-7(10)5-8(6)9(11)12/h3-5H,2,10H2,1H3,(H,11,12)
InChIKey
QXDUMOGGANJHIN-UHFFFAOYSA-N
Compound name
5-amino-2-ethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

165.07898 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.086256 133.9
[M+Na]+ 188.068198 141.9
[M-H]- 164.071704 136.3
[M+NH4]+ 183.112803 153.6
[M+K]+ 204.042138 139.6
[M+H-H2O]+ 148.076240 128.5
[M+HCOO]- 210.077181 157.0
[M+CH3COO]- 224.092831 179.3
[M+Na-2H]- 186.053646 138.1
[M]+ 165.07843142 132.4
[M]- 165.07952858 132.4
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