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

10
Patents

207.12593 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 147.0
[M+Na]+ 230.11515 154.7
[M-H]- 206.11865 150.7
[M+NH4]+ 225.15975 166.1
[M+K]+ 246.08909 153.2
[M+H-H2O]+ 190.12319 141.6
[M+HCOO]- 252.12413 169.1
[M+CH3COO]- 266.13978 189.9
[M+Na-2H]- 228.10060 151.0
[M]+ 207.12538 147.9
[M]- 207.12648 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