CID 58073928

Methyl 2,3-diamino-5-fluorobenzoate

Structural Information

Molecular Formula
C8H9FN2O2
SMILES
COC(=O)C1=C(C(=CC(=C1)F)N)N
InChI
InChI=1S/C8H9FN2O2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,10-11H2,1H3
InChIKey
ADEDGAKMZOCLDK-UHFFFAOYSA-N
Compound name
methyl 2,3-diamino-5-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

184.0648 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.07208 136.0
[M+Na]+ 207.05402 145.0
[M-H]- 183.05752 138.4
[M+NH4]+ 202.09862 155.3
[M+K]+ 223.02796 143.1
[M+H-H2O]+ 167.06206 129.2
[M+HCOO]- 229.06300 160.2
[M+CH3COO]- 243.07865 186.6
[M+Na-2H]- 205.03947 139.1
[M]+ 184.06425 133.4
[M]- 184.06535 133.4
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