CID 640700

Methyl 4-amino-3-ethynylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

175.06332 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe