CID 170702

2-ethylhexyl 3,5-diamino-4-methylbenzoate

Structural Information

Molecular Formula
C16H26N2O2
SMILES
CCCCC(CC)COC(=O)C1=CC(=C(C(=C1)N)C)N
InChI
InChI=1S/C16H26N2O2/c1-4-6-7-12(5-2)10-20-16(19)13-8-14(17)11(3)15(18)9-13/h8-9,12H,4-7,10,17-18H2,1-3H3
InChIKey
IUSWWMQKWNMRSQ-UHFFFAOYSA-N
Compound name
2-ethylhexyl 3,5-diamino-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

278.19943 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.20671 169.9
[M+Na]+ 301.18865 178.8
[M+NH4]+ 296.23325 175.9
[M+K]+ 317.16259 173.4
[M-H]- 277.19215 171.6
[M+Na-2H]- 299.17410 172.7
[M]+ 278.19888 171.2
[M]- 278.19998 171.2
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