CID 3086329

Benzoic acid, 2-(4-(ethyl(3-methylbutyl)amino)-2-hydroxybenzoyl)-

Structural Information

Molecular Formula
C21H25NO4
SMILES
CCN(CCC(C)C)C1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)O
InChI
InChI=1S/C21H25NO4/c1-4-22(12-11-14(2)3)15-9-10-18(19(23)13-15)20(24)16-7-5-6-8-17(16)21(25)26/h5-10,13-14,23H,4,11-12H2,1-3H3,(H,25,26)
InChIKey
HHDAQQRPYGCIAL-UHFFFAOYSA-N
Compound name
2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

355.17834 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.185616 185.9
[M+Na]+ 378.167558 189.8
[M-H]- 354.171064 190.8
[M+NH4]+ 373.212163 197.3
[M+K]+ 394.141498 187.2
[M+H-H2O]+ 338.175600 177.5
[M+HCOO]- 400.176541 204.5
[M+CH3COO]- 414.192191 219.3
[M+Na-2H]- 376.153006 183.3
[M]+ 355.17779142 187.8
[M]- 355.17888858 187.8
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