CID 174628245

Tert-butyl 2-amino-3-(methylamino)benzoate

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CC(C)(C)OC(=O)C1=C(C(=CC=C1)NC)N
InChI
InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)8-6-5-7-9(14-4)10(8)13/h5-7,14H,13H2,1-4H3
InChIKey
QTDFYEOUFMFRJO-UHFFFAOYSA-N
Compound name
tert-butyl 2-amino-3-(methylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

222.13683 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.144106 151.5
[M+Na]+ 245.126048 158.3
[M-H]- 221.129554 155.1
[M+NH4]+ 240.170653 169.6
[M+K]+ 261.099988 156.7
[M+H-H2O]+ 205.134090 145.5
[M+HCOO]- 267.135031 174.6
[M+CH3COO]- 281.150681 195.0
[M+Na-2H]- 243.111496 155.7
[M]+ 222.13628142 151.6
[M]- 222.13737858 151.6
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

No patent data available for this compound.