CID 107874078

Tert-butyl 3-amino-5-bromo-2-methylbenzoate

Structural Information

Molecular Formula
C12H16BrNO2
SMILES
CC1=C(C=C(C=C1N)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H16BrNO2/c1-7-9(5-8(13)6-10(7)14)11(15)16-12(2,3)4/h5-6H,14H2,1-4H3
InChIKey
HLQCMCALHRDYEB-UHFFFAOYSA-N
Compound name
tert-butyl 3-amino-5-bromo-2-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]+ 286.043716 157.7
[M+Na]+ 308.025658 169.1
[M-H]- 284.029164 164.0
[M+NH4]+ 303.070263 177.4
[M+K]+ 323.999598 158.0
[M+H-H2O]+ 268.033700 157.3
[M+HCOO]- 330.034641 177.1
[M+CH3COO]- 344.050291 200.5
[M+Na-2H]- 306.011106 161.8
[M]+ 285.03589142 177.2
[M]- 285.03698858 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.