CID 87118946

Schembl16719514

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

20
Patents

175.06332 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 139.4
[M+Na]+ 198.05254 149.9
[M-H]- 174.05604 141.6
[M+NH4]+ 193.09714 157.1
[M+K]+ 214.02648 146.5
[M+H-H2O]+ 158.06058 127.8
[M+HCOO]- 220.06152 157.8
[M+CH3COO]- 234.07717 190.5
[M+Na-2H]- 196.03799 142.5
[M]+ 175.06277 133.9
[M]- 175.06387 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