CID 50744

Benzoic acid, m-amino-, (2-(isopropylamino)-2-methyl)propyl ester, hydrogen sulfate

Structural Information

Molecular Formula
C14H22N2O2
SMILES
CC(C)NC(C)(C)COC(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C14H22N2O2/c1-10(2)16-14(3,4)9-18-13(17)11-5-7-12(15)8-6-11/h5-8,10,16H,9,15H2,1-4H3
InChIKey
KHWQPPWJTJHBHL-UHFFFAOYSA-N
Compound name
[2-methyl-2-(propan-2-ylamino)propyl] 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.16812 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.175396 160.8
[M+Na]+ 273.157338 165.4
[M-H]- 249.160844 163.6
[M+NH4]+ 268.201943 177.2
[M+K]+ 289.131278 163.9
[M+H-H2O]+ 233.165380 154.2
[M+HCOO]- 295.166321 182.2
[M+CH3COO]- 309.181971 201.4
[M+Na-2H]- 271.142786 163.4
[M]+ 250.16757142 160.7
[M]- 250.16866858 160.7
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.