CID 53419644

Methyl 4,5-diamino-2-fluorobenzoate

Structural Information

Molecular Formula
C8H9FN2O2
SMILES
COC(=O)C1=CC(=C(C=C1F)N)N
InChI
InChI=1S/C8H9FN2O2/c1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,10-11H2,1H3
InChIKey
FADJCISTXVQLMQ-UHFFFAOYSA-N
Compound name
methyl 4,5-diamino-2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

184.0648 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.072076 136.0
[M+Na]+ 207.054018 145.0
[M-H]- 183.057524 138.4
[M+NH4]+ 202.098623 155.3
[M+K]+ 223.027958 143.1
[M+H-H2O]+ 167.062060 129.2
[M+HCOO]- 229.063001 160.2
[M+CH3COO]- 243.078651 186.6
[M+Na-2H]- 205.039466 139.1
[M]+ 184.06425142 133.4
[M]- 184.06534858 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