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

22
Patents

355.17834 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18562 185.9
[M+Na]+ 378.16756 189.8
[M-H]- 354.17106 190.8
[M+NH4]+ 373.21216 197.3
[M+K]+ 394.14150 187.2
[M+H-H2O]+ 338.17560 177.5
[M+HCOO]- 400.17654 204.5
[M+CH3COO]- 414.19219 219.3
[M+Na-2H]- 376.15301 183.3
[M]+ 355.17779 187.8
[M]- 355.17889 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