CID 20213214

Methyl 3-(4-aminophenyl)prop-2-ynoate

Structural Information

Molecular Formula
C10H9NO2
SMILES
COC(=O)C#CC1=CC=C(C=C1)N
InChI
InChI=1S/C10H9NO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,11H2,1H3
InChIKey
XVXXKFACRSVRAI-UHFFFAOYSA-N
Compound name
methyl 3-(4-aminophenyl)prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

175.06332 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 140.7
[M+Na]+ 198.05254 150.5
[M-H]- 174.05604 142.5
[M+NH4]+ 193.09714 158.3
[M+K]+ 214.02648 147.0
[M+H-H2O]+ 158.06058 128.8
[M+HCOO]- 220.06152 159.1
[M+CH3COO]- 234.07717 188.2
[M+Na-2H]- 196.03799 144.4
[M]+ 175.06277 134.7
[M]- 175.06387 134.7
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