CID 87118946

Methyl 2-amino-3-ethynylbenzoate

Structural Information

Molecular Formula
C10H9NO2
SMILES
COC(=O)C1=CC=CC(=C1N)C#C
InChI
InChI=1S/C10H9NO2/c1-3-7-5-4-6-8(9(7)11)10(12)13-2/h1,4-6H,11H2,2H3
InChIKey
KZSNNVXAJJBKIG-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-ethynylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

175.06332 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.070596 139.4
[M+Na]+ 198.052538 149.9
[M-H]- 174.056044 141.6
[M+NH4]+ 193.097143 157.1
[M+K]+ 214.026478 146.5
[M+H-H2O]+ 158.060580 127.8
[M+HCOO]- 220.061521 157.8
[M+CH3COO]- 234.077171 190.5
[M+Na-2H]- 196.037986 142.5
[M]+ 175.06277142 133.9
[M]- 175.06386858 133.9
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