CID 24706539

4-(prop-2-ynamido)benzoic acid

Structural Information

Molecular Formula
C10H7NO3
SMILES
C#CC(=O)NC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C10H7NO3/c1-2-9(12)11-8-5-3-7(4-6-8)10(13)14/h1,3-6H,(H,11,12)(H,13,14)
InChIKey
HZHUMVPNODZQJI-UHFFFAOYSA-N
Compound name
4-(prop-2-ynoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

189.04259 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.049866 143.9
[M+Na]+ 212.031808 153.1
[M-H]- 188.035314 145.0
[M+NH4]+ 207.076413 160.2
[M+K]+ 228.005748 149.6
[M+H-H2O]+ 172.039850 132.1
[M+HCOO]- 234.040791 160.9
[M+CH3COO]- 248.056441 189.6
[M+Na-2H]- 210.017256 146.8
[M]+ 189.04204142 137.3
[M]- 189.04313858 137.3
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