CID 20836239

Allyl 3-(acetoxy)but-2-enoate

Structural Information

Molecular Formula
C9H12O4
SMILES
C/C(=C/C(=O)OCC=C)/OC(=O)C
InChI
InChI=1S/C9H12O4/c1-4-5-12-9(11)6-7(2)13-8(3)10/h4,6H,1,5H2,2-3H3/b7-6-
InChIKey
PGVZCPVTJJYDTC-SREVYHEPSA-N
Compound name
prop-2-enyl (Z)-3-acetyloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

184.07356 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 138.7
[M+Na]+ 207.062778 145.4
[M-H]- 183.066284 139.0
[M+NH4]+ 202.107383 158.5
[M+K]+ 223.036718 145.3
[M+H-H2O]+ 167.070820 133.9
[M+HCOO]- 229.071761 160.5
[M+CH3COO]- 243.087411 181.1
[M+Na-2H]- 205.048226 140.8
[M]+ 184.07301142 142.1
[M]- 184.07410858 142.1
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