CID 15800895

Einecs 302-455-3

Structural Information

Molecular Formula
C17H25NO3
SMILES
CCCCC(CC)CN(C)C(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C17H25NO3/c1-4-6-9-13(5-2)12-18(3)16(19)14-10-7-8-11-15(14)17(20)21/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,20,21)
InChIKey
HPUSQEZAYXCVSP-UHFFFAOYSA-N
Compound name
2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

291.18344 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.190716 172.6
[M+Na]+ 314.172658 176.1
[M-H]- 290.176164 175.3
[M+NH4]+ 309.217263 187.6
[M+K]+ 330.146598 174.7
[M+H-H2O]+ 274.180700 165.3
[M+HCOO]- 336.181641 192.6
[M+CH3COO]- 350.197291 208.6
[M+Na-2H]- 312.158106 171.2
[M]+ 291.18289142 175.4
[M]- 291.18398858 175.4
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