CID 12045722

Methyl 4-(butylamino)benzoate

Structural Information

Molecular Formula
C12H17NO2
SMILES
CCCCNC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C12H17NO2/c1-3-4-9-13-11-7-5-10(6-8-11)12(14)15-2/h5-8,13H,3-4,9H2,1-2H3
InChIKey
IHRPJNDVWBJCEH-UHFFFAOYSA-N
Compound name
methyl 4-(butylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

207.12593 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 147.3
[M+Na]+ 230.11515 153.5
[M-H]- 206.11865 150.7
[M+NH4]+ 225.15975 166.1
[M+K]+ 246.08909 151.8
[M+H-H2O]+ 190.12319 140.8
[M+HCOO]- 252.12413 171.6
[M+CH3COO]- 266.13978 189.7
[M+Na-2H]- 228.10060 152.2
[M]+ 207.12538 149.4
[M]- 207.12648 149.4
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