CID 24727998

Methyl 5-bromo-2-methyl-3-nitrobenzoate

Structural Information

Molecular Formula
C9H8BrNO4
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)OC
InChI
InChI=1S/C9H8BrNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3
InChIKey
UPBDNPCJIJAMPI-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-methyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

443
Patents

272.96368 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97096 149.0
[M+Na]+ 295.95290 160.6
[M-H]- 271.95640 155.9
[M+NH4]+ 290.99750 168.5
[M+K]+ 311.92684 146.8
[M+H-H2O]+ 255.96094 152.7
[M+HCOO]- 317.96188 171.5
[M+CH3COO]- 331.97753 189.3
[M+Na-2H]- 293.93835 155.6
[M]+ 272.96313 169.2
[M]- 272.96423 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe