CID 165903131

Tert-butyl 3-amino-4-(methylamino)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.13683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.14411 151.5
[M+Na]+ 245.12605 158.3
[M-H]- 221.12955 155.1
[M+NH4]+ 240.17065 169.6
[M+K]+ 261.09999 156.7
[M+H-H2O]+ 205.13409 145.5
[M+HCOO]- 267.13503 174.6
[M+CH3COO]- 281.15068 195.0
[M+Na-2H]- 243.11150 155.7
[M]+ 222.13628 151.6
[M]- 222.13738 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.