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]+ 210.03163 144.0
[M+Na]+ 232.01357 156.2
[M-H]- 208.01707 146.5
[M+NH4]+ 227.05817 161.7
[M+K]+ 247.98751 151.1
[M+H-H2O]+ 192.02161 133.7
[M+HCOO]- 254.02255 158.5
[M+CH3COO]- 268.03820 195.0
[M+Na-2H]- 229.99902 146.3
[M]+ 209.02380 140.8
[M]- 209.02490 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.