CID 167730927

Methyl 2-amino-5-chloro-3-ethynylbenzoate

Structural Information

Molecular Formula
C10H8ClNO2
SMILES
COC(=O)C1=CC(=CC(=C1N)C#C)Cl
InChI
InChI=1S/C10H8ClNO2/c1-3-6-4-7(11)5-8(9(6)12)10(13)14-2/h1,4-5H,12H2,2H3
InChIKey
XHNHGPFMDCNPGM-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-chloro-3-ethynylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.02435 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.031626 144.0
[M+Na]+ 232.013568 156.2
[M-H]- 208.017074 146.5
[M+NH4]+ 227.058173 161.7
[M+K]+ 247.987508 151.1
[M+H-H2O]+ 192.021610 133.7
[M+HCOO]- 254.022551 158.5
[M+CH3COO]- 268.038201 195.0
[M+Na-2H]- 229.999016 146.3
[M]+ 209.02380142 140.8
[M]- 209.02489858 140.8
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

No patent data available for this compound.