CID 74557

1818-06-0

Structural Information

Molecular Formula
C12H14O4
SMILES
CCCCOC(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-6-4-9(5-7-10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKey
QLUQHFODHZKSDT-UHFFFAOYSA-N
Compound name
4-butoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1455
Patents

222.0892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 148.2
[M+Na]+ 245.078418 154.8
[M-H]- 221.081924 150.4
[M+NH4]+ 240.123023 165.7
[M+K]+ 261.052358 153.2
[M+H-H2O]+ 205.086460 142.1
[M+HCOO]- 267.087401 169.6
[M+CH3COO]- 281.103051 186.3
[M+Na-2H]- 243.063866 151.2
[M]+ 222.08865142 150.7
[M]- 222.08974858 150.7
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

patents stripe