CID 3024004

Methyl 2-[(7-hydroxy-3,7-dimethyloctyl)amino]benzoate

Structural Information

Molecular Formula
C18H29NO3
SMILES
CC(CCCC(C)(C)O)CCNC1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C18H29NO3/c1-14(8-7-12-18(2,3)21)11-13-19-16-10-6-5-9-15(16)17(20)22-4/h5-6,9-10,14,19,21H,7-8,11-13H2,1-4H3
InChIKey
YLWASZIQQSARJP-UHFFFAOYSA-N
Compound name
methyl 2-[(7-hydroxy-3,7-dimethyloctyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

307.21475 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.222026 178.0
[M+Na]+ 330.203968 181.3
[M-H]- 306.207474 179.2
[M+NH4]+ 325.248573 192.0
[M+K]+ 346.177908 178.8
[M+H-H2O]+ 290.212010 171.1
[M+HCOO]- 352.212951 196.4
[M+CH3COO]- 366.228601 208.5
[M+Na-2H]- 328.189416 178.9
[M]+ 307.21420142 180.7
[M]- 307.21529858 180.7
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

patents stripe