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

8
Patents

291.18344 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.19072 172.6
[M+Na]+ 314.17266 176.1
[M-H]- 290.17616 175.3
[M+NH4]+ 309.21726 187.6
[M+K]+ 330.14660 174.7
[M+H-H2O]+ 274.18070 165.3
[M+HCOO]- 336.18164 192.6
[M+CH3COO]- 350.19729 208.6
[M+Na-2H]- 312.15811 171.2
[M]+ 291.18289 175.4
[M]- 291.18399 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