CID 390926

Nsc689147

Structural Information

Molecular Formula
C13H12O4
SMILES
CC(=O)OC1=CC=CC=C1C(=O)OCCC#C
InChI
InChI=1S/C13H12O4/c1-3-4-9-16-13(15)11-7-5-6-8-12(11)17-10(2)14/h1,5-8H,4,9H2,2H3
InChIKey
LZRRKPQJQJHPOM-UHFFFAOYSA-N
Compound name
but-3-ynyl 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.07356 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08084 151.3
[M+Na]+ 255.06278 160.8
[M-H]- 231.06628 153.4
[M+NH4]+ 250.10738 167.1
[M+K]+ 271.03672 157.7
[M+H-H2O]+ 215.07082 139.1
[M+HCOO]- 277.07176 168.3
[M+CH3COO]- 291.08741 196.8
[M+Na-2H]- 253.04823 153.5
[M]+ 232.07301 149.5
[M]- 232.07411 149.5
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.