CID 170702

42908-15-6

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
2
Annotation Hits

0
References

19
Patents

278.19943 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.206706 170.7
[M+Na]+ 301.188648 175.9
[M-H]- 277.192154 173.1
[M+NH4]+ 296.233253 186.2
[M+K]+ 317.162588 173.2
[M+H-H2O]+ 261.196690 163.5
[M+HCOO]- 323.197631 192.3
[M+CH3COO]- 337.213281 209.0
[M+Na-2H]- 299.174096 168.9
[M]+ 278.19888142 171.6
[M]- 278.19997858 171.6
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