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

18
Patents

189.04259 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04987 143.9
[M+Na]+ 212.03181 153.1
[M-H]- 188.03531 145.0
[M+NH4]+ 207.07641 160.2
[M+K]+ 228.00575 149.6
[M+H-H2O]+ 172.03985 132.1
[M+HCOO]- 234.04079 160.9
[M+CH3COO]- 248.05644 189.6
[M+Na-2H]- 210.01726 146.8
[M]+ 189.04204 137.3
[M]- 189.04314 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