CID 137943037

Tert-butyl 3-amino-5-bromo-4-methylbenzoate

Structural Information

Molecular Formula
C12H16BrNO2
SMILES
CC1=C(C=C(C=C1Br)C(=O)OC(C)(C)C)N
InChI
InChI=1S/C12H16BrNO2/c1-7-9(13)5-8(6-10(7)14)11(15)16-12(2,3)4/h5-6H,14H2,1-4H3
InChIKey
WLCACKCELQCOLO-UHFFFAOYSA-N
Compound name
tert-butyl 3-amino-5-bromo-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.03644 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.04372 157.7
[M+Na]+ 308.02566 169.1
[M-H]- 284.02916 164.0
[M+NH4]+ 303.07026 177.4
[M+K]+ 323.99960 158.0
[M+H-H2O]+ 268.03370 157.3
[M+HCOO]- 330.03464 177.1
[M+CH3COO]- 344.05029 200.5
[M+Na-2H]- 306.01111 161.8
[M]+ 285.03589 177.2
[M]- 285.03699 177.2
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.