CID 60895853

3-((prop-2-ynamido)methyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06552 147.9
[M+Na]+ 226.04746 156.7
[M-H]- 202.05096 148.8
[M+NH4]+ 221.09206 163.6
[M+K]+ 242.02140 153.0
[M+H-H2O]+ 186.05550 135.9
[M+HCOO]- 248.05644 164.6
[M+CH3COO]- 262.07209 192.4
[M+Na-2H]- 224.03291 150.4
[M]+ 203.05769 141.7
[M]- 203.05879 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.