CID 10732145

Methyl 2-amino-5-bromo-6-methyl-3-nitro-benzoate

Structural Information

Molecular Formula
C9H9BrN2O4
SMILES
CC1=C(C=C(C(=C1C(=O)OC)N)[N+](=O)[O-])Br
InChI
InChI=1S/C9H9BrN2O4/c1-4-5(10)3-6(12(14)15)8(11)7(4)9(13)16-2/h3H,11H2,1-2H3
InChIKey
ZFRYNZHYOPDFNK-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-bromo-6-methyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

287.97458 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.98186 152.5
[M+Na]+ 310.96380 163.8
[M-H]- 286.96730 158.9
[M+NH4]+ 306.00840 170.9
[M+K]+ 326.93774 149.3
[M+H-H2O]+ 270.97184 155.3
[M+HCOO]- 332.97278 175.1
[M+CH3COO]- 346.98843 194.3
[M+Na-2H]- 308.94925 157.7
[M]+ 287.97403 171.1
[M]- 287.97513 171.1
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