CID 20199377

2-(but-3-yn-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H10O2
SMILES
C#CCCC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C11H10O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h1,4-5,7-8H,3,6H2,(H,12,13)
InChIKey
OOQHYLHACHLMKB-UHFFFAOYSA-N
Compound name
2-but-3-ynylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

174.06808 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.075356 139.0
[M+Na]+ 197.057298 148.9
[M-H]- 173.060804 140.1
[M+NH4]+ 192.101903 156.5
[M+K]+ 213.031238 144.5
[M+H-H2O]+ 157.065340 127.7
[M+HCOO]- 219.066281 155.6
[M+CH3COO]- 233.081931 186.6
[M+Na-2H]- 195.042746 142.8
[M]+ 174.06753142 133.7
[M]- 174.06862858 133.7
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.