CID 226044

2-amino-3-ethylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

262
Patents

165.07898 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 134.2
[M+Na]+ 188.06820 145.6
[M+NH4]+ 183.11280 141.9
[M+K]+ 204.04214 140.6
[M-H]- 164.07170 135.8
[M+Na-2H]- 186.05365 139.8
[M]+ 165.07843 136.1
[M]- 165.07953 136.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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