CID 47002571

Methyl 3-amino-5-fluoro-4-methylbenzoate

Structural Information

Molecular Formula
C9H10FNO2
SMILES
CC1=C(C=C(C=C1F)C(=O)OC)N
InChI
InChI=1S/C9H10FNO2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,11H2,1-2H3
InChIKey
RJOUOVXYOQFISW-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-fluoro-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

183.06955 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.07683 135.5
[M+Na]+ 206.05877 145.0
[M-H]- 182.06227 138.4
[M+NH4]+ 201.10337 155.6
[M+K]+ 222.03271 143.2
[M+H-H2O]+ 166.06681 129.2
[M+HCOO]- 228.06775 159.1
[M+CH3COO]- 242.08340 185.1
[M+Na-2H]- 204.04422 139.0
[M]+ 183.06900 135.2
[M]- 183.07010 135.2
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