CID 21202027

Tert-butyl 5-amino-2-methylbenzoate

Structural Information

Molecular Formula
C12H17NO2
SMILES
CC1=C(C=C(C=C1)N)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H17NO2/c1-8-5-6-9(13)7-10(8)11(14)15-12(2,3)4/h5-7H,13H2,1-4H3
InChIKey
YXSWFHOPSZJAOT-UHFFFAOYSA-N
Compound name
tert-butyl 5-amino-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

207.12593 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.133206 147.0
[M+Na]+ 230.115148 154.7
[M-H]- 206.118654 150.7
[M+NH4]+ 225.159753 166.1
[M+K]+ 246.089088 153.2
[M+H-H2O]+ 190.123190 141.6
[M+HCOO]- 252.124131 169.1
[M+CH3COO]- 266.139781 189.9
[M+Na-2H]- 228.100596 151.0
[M]+ 207.12538142 147.9
[M]- 207.12647858 147.9
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