CID 52987785

Methyl 3-amino-5-chlorobenzoate

Structural Information

Molecular Formula
C8H8ClNO2
SMILES
COC(=O)C1=CC(=CC(=C1)Cl)N
InChI
InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3
InChIKey
ORKTXZHKYFWCRB-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

185.02435 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.031626 134.9
[M+Na]+ 208.013568 144.6
[M-H]- 184.017074 138.7
[M+NH4]+ 203.058173 155.5
[M+K]+ 223.987508 141.4
[M+H-H2O]+ 168.021610 130.4
[M+HCOO]- 230.022551 155.3
[M+CH3COO]- 244.038201 181.9
[M+Na-2H]- 205.999016 139.7
[M]+ 185.02380142 136.9
[M]- 185.02489858 136.9
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