CID 20829

P-aminobenzoic acid 2-(2-octylamino)-2,2-dimethylethyl ester

Structural Information

Molecular Formula
C19H32N2O2
SMILES
CCCCCCC(C)NC1=C(C=CC(=C1)N)C(=O)OCC(C)C
InChI
InChI=1S/C19H32N2O2/c1-5-6-7-8-9-15(4)21-18-12-16(20)10-11-17(18)19(22)23-13-14(2)3/h10-12,14-15,21H,5-9,13,20H2,1-4H3
InChIKey
HQTQNLPXPPYNLO-UHFFFAOYSA-N
Compound name
2-methylpropyl 4-amino-2-(octan-2-ylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.24637 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.25365 184.6
[M+Na]+ 343.23559 187.3
[M-H]- 319.23909 186.6
[M+NH4]+ 338.28019 198.2
[M+K]+ 359.20953 184.7
[M+H-H2O]+ 303.24363 176.6
[M+HCOO]- 365.24457 204.8
[M+CH3COO]- 379.26022 218.2
[M+Na-2H]- 341.22104 181.7
[M]+ 320.24582 186.5
[M]- 320.24692 186.5
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

No patent data available for this compound.