CID 347713

3-methylbutyl 2-aminobenzoate

Structural Information

Molecular Formula
C12H17NO2
SMILES
CC(C)CCOC(=O)C1=CC=CC=C1N
InChI
InChI=1S/C12H17NO2/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9H,7-8,13H2,1-2H3
InChIKey
YXMRIWCMMGEYBH-UHFFFAOYSA-N
Compound name
3-methylbutyl 2-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

207.12593 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.133206 148.3
[M+Na]+ 230.115148 154.3
[M-H]- 206.118654 151.3
[M+NH4]+ 225.159753 166.8
[M+K]+ 246.089088 152.7
[M+H-H2O]+ 190.123190 141.9
[M+HCOO]- 252.124131 170.9
[M+CH3COO]- 266.139781 189.9
[M+Na-2H]- 228.100596 150.9
[M]+ 207.12538142 148.7
[M]- 207.12647858 148.7
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