CID 24701143

4-[(prop-2-ynamido)methyl]benzoic acid

Structural Information

Molecular Formula
C11H9NO3
SMILES
C#CC(=O)NCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C11H9NO3/c1-2-10(13)12-7-8-3-5-9(6-4-8)11(14)15/h1,3-6H,7H2,(H,12,13)(H,14,15)
InChIKey
VUSAJVXUSQJNCG-UHFFFAOYSA-N
Compound name
4-[(prop-2-ynoylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

203.05824 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.065516 147.9
[M+Na]+ 226.047458 156.7
[M-H]- 202.050964 148.8
[M+NH4]+ 221.092063 163.6
[M+K]+ 242.021398 153.0
[M+H-H2O]+ 186.055500 135.9
[M+HCOO]- 248.056441 164.6
[M+CH3COO]- 262.072091 192.4
[M+Na-2H]- 224.032906 150.4
[M]+ 203.05769142 141.7
[M]- 203.05878858 141.7
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